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Cs4P2AuS8

Alexandria ALEX

Alex-ID: agm020107486 · 空间群: P-1 (#2)

基础信息

化学式
Cs4P2AuS8
Alex-ID
agm020107486
元素数
4
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
519.02
ų
晶胞参数 a
7.2602
Å
晶胞参数 b
7.7048
Å
晶胞参数 c
9.7503
Å
α 角
86.30
°
β 角
75.09
°
γ 角
80.06
°

组成

元素组成(原子分数)
组成信息
化学式
Cs4P2AuS8
Cs
4.00 · 26.7%
P
2.00 · 13.3%
Au
1.00 · 6.7%
S
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0333
eV/atom
形成能
-1.1483
eV/atom
校正后总能量
-67.7673
eV
原始总能量
-62.4596
eV

电子结构

间接带隙
0.2393
eV
直接带隙
0.3760
eV
费米能级态密度
2.0353
总磁矩
1.0107
μB

其他信息

原型 ID

AB2C4D8_31_spg2

分解产物

Cs4P2S9 Cs3PS4 Cs2PAuS4 CsPS3

计算时间

2024-11-30 14:26:36.662647

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: agm020107486).

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 agm020107486
data_agm020107486
_cell_length_a     7.26019
_cell_length_b     7.70483
_cell_length_c     9.75030
_cell_angle_alpha  86.30376
_cell_angle_beta   75.09015
_cell_angle_gamma  80.05799
_cell_volume       519.02395
_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
  Cs1 Cs 0.26888 0.30470 0.12743 1.00000
  Cs2 Cs 0.70518 0.24144 0.51337 1.00000
  Cs3 Cs 0.29482 0.75856 0.48663 1.00000
  Cs4 Cs 0.73112 0.69530 0.87257 1.00000
  P1 P 0.84296 0.75077 0.27297 1.00000
  P2 P 0.15704 0.24923 0.72703 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  S1 S 0.70266 0.97837 0.18520 1.00000
  S2 S 0.76629 0.53165 0.21490 1.00000
  S3 S 0.12941 0.77552 0.16902 1.00000
  S4 S 0.79246 0.76631 0.48584 1.00000
  S5 S 0.20754 0.23369 0.51416 1.00000
  S6 S 0.87059 0.22448 0.83098 1.00000
  S7 S 0.23371 0.46835 0.78510 1.00000
  S8 S 0.29734 0.02163 0.81480 1.00000
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