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SrLi2PtCl8

Alexandria ALEX

Alex-ID: agm004909189 · 空间群: P-1 (#2)

基础信息

化学式
SrLi2PtCl8
Alex-ID
agm004909189
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
326.81
ų
晶胞参数 a
6.4345
Å
晶胞参数 b
6.8911
Å
晶胞参数 c
8.2567
Å
α 角
65.05
°
β 角
93.49
°
γ 角
100.05
°

组成

元素组成(原子分数)
组成信息
化学式
SrLi2PtCl8
Sr
1.00 · 8.3%
Li
2.00 · 16.7%
Pt
1.00 · 8.3%
Cl
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0386
eV/atom
形成能
-1.7717
eV/atom
校正后总能量
-42.8967
eV
原始总能量
-42.8967
eV

电子结构

间接带隙
1.7044
eV
直接带隙
1.8168
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_805_spg2

分解产物

SrPtCl6 LiCl

计算时间

2023-01-01 22:26:31.862849

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004909189).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm004909189
data_agm004909189
_cell_length_a     6.43451
_cell_length_b     6.89113
_cell_length_c     8.25673
_cell_angle_alpha  65.04715
_cell_angle_beta   93.49372
_cell_angle_gamma  100.05123
_cell_volume       326.80947
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Li1 Li 0.52039 0.32934 0.69751 1.00000
  Li2 Li 0.47961 0.67066 0.30249 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.10722 0.76551 0.28313 1.00000
  Cl2 Cl 0.67712 0.76513 0.03557 1.00000
  Cl3 Cl 0.85425 0.19465 0.12767 1.00000
  Cl4 Cl 0.89278 0.23449 0.71687 1.00000
  Cl5 Cl 0.32288 0.23487 0.96443 1.00000
  Cl6 Cl 0.14575 0.80535 0.87233 1.00000
  Cl7 Cl 0.60251 0.71605 0.56099 1.00000
  Cl8 Cl 0.39749 0.28395 0.43901 1.00000
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