# Structure files of LK99 and related materials (CIFs & POSCARs)
This repo provides the structure files of LK99 and related materials reported in the literature. Hopefully, it will be useful to Computational Material Scientists.
The discovery of [room-temperature superconductivity at ambient pressure in Cu-substituted apatite](https://arxiv.org/abs/2307.12008) (‘LK99’) has sent shockwaves through the scientific community. Social media platforms are abuzz with discussions, and experimentalists and theoreticians alike are diving headfirst into unraveling the secrets of this remarkable phenomenon.
As a computational materials scientist, I understand the excitement and the challenges that come with starting your own exploration. One common hurdle is obtaining accurate starting structures for simulations or modeling real materials for your own Density Functional Theory (DFT) simulations. But worry not! I've done some legwork to make your journey smoother.
In this blog post, I share a collection of CIF and POSCAR files containing the reported structures (atomic coordinates and lattice parameters) of the LK99 material to date. I hope to save you from the hassle of searching the literature, downloading supplementary PDFs, and manually extracting data. Therefore, I provide you with a one-stop solution.
Let's save time and effort together!
## LK99
Apatites are materials with the general formula $A_{10}(TO_{4})_{6} X_(2 \pm x)$, where A = alkaline or rare earth metal; T = Ge, Si, or P; and X = halide, O, or OH [1]. Lk99 is supposed to be a copper (Cu) doped Lead Apatite with the formula Pb9CuP6O25 or Pb9Cu(PO4)6O [2]. The undoped form is Pb10(PO4)6O. So essentially, a Pb atom is replaced/doped with the Cu atom in LK99.
A study from India was able to synthesize the Cu-doped Lead Apatite from the precursors: Cu3P and Pb2SO5 [3]. Their experimental x-ray diffraction pattern indeed matched well with the theoretical structure obtained by DFT optimization. [3]
## Reported Structures
### 1. Origin of correlated isolated flat bands in copper-substituted lead phosphate apatite
**Author**: [Sinéad M. Griffin](https://twitter.com/sineatrix)
**Link**: [https://arxiv.org/abs/2307.16892](https://arxiv.org/abs/2307.16892)
#### Structures provided in the Supporting Information:
**CIFs:**
1. [LK99-Pb9P6CuO25_Cu_on_Pb(1)](https://github.com/manassharma07/LK99/blob/main/Griffin_arxiv/LK99-Pb9P6CuO25_Cu_on_Pb(1).cif) (page 12) (This is the actual LK99 material as the simulated XRD pattern compares well with [3])
2. [LK99-Pb9P6CuO25_Cu_on_Pb(2)](https://github.com/manassharma07/LK99/blob/main/Griffin_arxiv/LK99-Pb9P6CuO25_Cu_on_Pb(2).cif) (page 13) (Cu substitution on Pb(2) does not result in flat bands so it is not probably LK99)
3. [LK99-Pb9P6CuO26H2_Cu_on_Pb(1)](https://github.com/manassharma07/LK99/blob/main/Griffin_arxiv/LK99-Pb9P6CuO26H2_Cu_on_Pb(1).cif) (page 11) (This is also a candidate for LK99 but with a slightly different formula)
4. [LK99-Pb9P6CuO26H2_Cu_on_Pb(2)](https://github.com/manassharma07/LK99/blob/main/Griffin_arxiv/LK99-Pb9P6CuO26H2_Cu_on_Pb(2).cif) (page 12) (Again, Cu substitution on Pb(2) is not useful)
**POSCARs:**
### 2. First-principles study on the electronic structure of Pb10−xCux(PO4)6O (x = 0, 1)
**Authors**: Junwen Lai, Jiangxu Li, Peitao Liu, Yan Sun, Xing-Qiu Chen
**Link**: [https://doi.org/10.1016/j.jmst.2023.08.001](https://doi.org/10.1016/j.jmst.2023.08.001)
#### Structures provided in the Supporting Information:
**CIFs:**
1. [Lead_apatite_undoped-Pb10P6O25](https://github.com/manassharma07/LK99/blob/main/J.Lai_J_Mat_Sci_tech/Lead_apatite_undoped-Pb10P6O25.cif) (This is the undoped or pure lead apatitie. Substituting one Pb here with Cu results in LK99)
2. [LK99-Pb9P6CuO25_Lai](https://github.com/manassharma07/LK99/blob/main/J.Lai_J_Mat_Sci_tech/LK99-Pb9P6CuO25_Lai.cif) (This is the Cu substituted lead apatitie. This has the same formula as LK99 but with slightly different lattice parameters than reported by [1])
3. [Pb9P6AuO25_Lai](https://github.com/manassharma07/LK99/blob/main/J.Lai_J_Mat_Sci_tech/Pb9P6AuO25_Lai.cif) (Au doped Lead Apatite)
4. [Pb9P6NiO25_Lai](https://github.com/manassharma07/LK99/blob/main/J.Lai_J_Mat_Sci_tech/Pb9P6NiO25_Lai.cif) (Ni doped Lead Apatite)
5. [Pb9P6ZnO25_Lai](https://github.com/manassharma07/LK99/blob/main/J.Lai_J_Mat_Sci_tech/Pb9P6ZnO25_Lai.cif) (Zn doped Lead Apatite)
6. [Pb9P6AgO25_Lai](https://github.com/manassharma07/LK99/blob/main/J.Lai_J_Mat_Sci_tech/Pb9P6AgO25_Lai.cif) (Ag doped Lead Apatite)
**POSCARs:**
1. [Lead_apatite_undoped-Pb10P6O25](https://github.com/manassharma07/LK99/blob/main/J.Lai_J_Mat_Sci_tech/Lead_apatite_undoped-Pb10P6O25.poscar)
2. [LK99-Pb9P6CuO25_Lai](https://github.com/manassharma07/LK99/blob/main/J.Lai_J_Mat_Sci_tech/LK99-Pb9P6CuO25_Lai.poscar)
3. [Pb9P6AgO25_Lai](https://github.com/manassharma07/LK99/blob/main/J.Lai_J_Mat_Sci_tech/Pb9P6AgO25_Lai.poscar)
4. [Pb9P6AuO25_Lai](https://github.com/manassharma07/LK99/blob/main/J.Lai_J_Mat_Sci_tech/Pb9P6AuO25_Lai.poscar)
5. [Pb9P6NiO25_Lai](https://github.com/manassharma07/LK99/blob/main/J.Lai_J_Mat_Sci_tech/Pb9P6NiO25_Lai.poscar)
6. [Pb9P6ZnO25_Lai](https://github.com/manassharma07/LK99/blob/main/J.Lai_J_Mat_Sci_tech/Pb9P6ZnO25_Lai.poscar)
### 3. Structures of Precursors (Cu3P and Pb2SO5)
**Source**: [MaterialsProject](https://next-gen.materialsproject.org/)
**(a) Cu3P** ([mp-7463: Cu3P (Hexagonal, P6_3cm, 185)](https://next-gen.materialsproject.org/materials/mp-7463?formula=Cu3P))
- **CIF**: [Cu3P_P63cm_mp-7463](https://github.com/manassharma07/LK99/blob/main/Precursors/Cu3P_P63cm_mp-7463.cif)
**(b) Pb2SO5** ([mp-21497: Pb2SO5 (Monoclinic, C2/m, 12)](https://next-gen.materialsproject.org/materials/mp-21497?formula=Pb2SO5))
- **CIF**: [Pb2SO5_mp-21497](https://github.com/manassharma07/LK99/blob/main/Precursors/Pb2SO5_mp-21497.cif)
## References:
[1] [2307.16892] [Origin of correlated isolated flat bands in copper-substituted lead phosphate apatite](https://arxiv.org/abs/2307.16892)
[2] [LK-99 - Wikipedia](https://en.wikipedia.org/wiki/LK-99)
[3] [2308.03544] [Absence of superconductivity in LK-99 at ambient conditions](https://arxiv.org/abs/2308.03544)
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LK99超导体和相关材料(CIF和POSCARs)的结构文件
共21个文件
cif:12个
poscar:7个
md:1个
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2023-08-15
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本存储库提供了LK99的结构文件和文献中报道的相关资料。希望它对计算材料科学家有用。 在铜取代磷灰石('LK99')中发现室温超导性在环境压力下,在科学界引起了冲击波。社交媒体平台上充斥着各种讨论,实验家和理论家都在一头扎进去揭开这一非凡现象的秘密。 作为一名计算材料科学家,我理解开始自己的探索所带来的兴奋和挑战。一个常见的障碍是为仿真获得准确的起始结构,或者为您自己的密度泛函理论(DFT)仿真建模真实材料。但不用担心!我已经做了一些跑腿工作,让您的旅程更顺畅。 在这篇博文中,我分享了一系列CIF和POSCAR文件,其中包含迄今为止报告的LK99材料结构(原子坐标和晶格参数)。我希望您免于搜索文献、下载补充 PDF 和手动提取数据的麻烦。因此,我为您提供一站式解决方案。 让我们一起节省时间和精力! LK99 磷灰石是通式为 $A_{10}(TO_{4}){6} X(2 \pm x)$ 的材料,其中 A = 碱性或稀土金属;T = Ge、Si 或 P;X = 卤化物、O 或 OH [1]。Lk99应该是铜(Cu)掺杂的铅磷灰石,分子式为Pb9CuP6O25或Pb9Cu(PO4)6
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LK99-main.zip (21个子文件)
LK99-main
LICENSE 1KB
J.Lai_J_Mat_Sci_tech
Pb9P6AgO25_Lai.poscar 3KB
Pb9P6NiO25_Lai.poscar 3KB
Pb9P6AuO25_Lai.poscar 3KB
Lead_apatite_undoped-Pb10P6O25.poscar 3KB
LK99-Pb9P6CuO25_Lai.cif 3KB
Pb9P6AgO25_Lai.cif 3KB
Pb9P6ZnO25_Lai.cif 3KB
Pb9P6AuO25_Lai.cif 3KB
LK99-Pb9P6CuO25_Lai.poscar 3KB
Pb9P6NiO25_Lai.cif 3KB
Lead_apatite_undoped-Pb10P6O25.cif 3KB
Pb9P6ZnO25_Lai.poscar 3KB
Griffin_arxiv
LK99-Pb9P6CuO25_Cu_on_Pb(2).cif 3KB
LK99-Pb9P6CuO26H2_Cu_on_Pb(2).poscar 1KB
LK99-Pb9P6CuO25_Cu_on_Pb(1).cif 3KB
LK99-Pb9P6CuO26H2_Cu_on_Pb(1).cif 3KB
LK99-Pb9P6CuO26H2_Cu_on_Pb(2).cif 3KB
Precursors
Pb2SO5_mp-21497.cif 2KB
Cu3P_P63cm_mp-7463.cif 2KB
README.md 6KB
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