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CsSiAuS3

Alexandria ALEX

Alex-ID: agm020279002 · 空间群: C2/m (#12)

基础信息

化学式
CsSiAuS3
Alex-ID
agm020279002
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
394.13
ų
晶胞参数 a
6.4225
Å
晶胞参数 b
7.8630
Å
晶胞参数 c
7.9103
Å
α 角
98.35
°
β 角
87.18
°
γ 角
93.59
°

组成

元素组成(原子分数)
组成信息
化学式
CsSiAuS3
Cs
2.00 · 16.7%
Si
2.00 · 16.7%
Au
2.00 · 16.7%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0232
eV/atom
形成能
-1.1373
eV/atom
校正后总能量
-57.5257
eV
原始总能量
-53.5449
eV

电子结构

间接带隙
2.7385
eV
直接带隙
2.7826
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_18_spg2

分解产物

CsSiAuS3

计算时间

2025-03-02 04:32:00

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: agm020279002).

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 agm020279002
data_agm020279002
_cell_length_a     6.42245
_cell_length_b     7.86299
_cell_length_c     7.91033
_cell_angle_alpha  98.35260
_cell_angle_beta   87.18228
_cell_angle_gamma  93.58717
_cell_volume       394.13242
_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 0.77193 0.30957 0.18691 1.00000
  Cs2 Cs 0.22807 0.69043 0.81309 1.00000
  Si1 Si 0.99954 0.85870 0.36074 1.00000
  Si2 Si 0.00046 0.14130 0.63926 1.00000
  Au1 Au 0.50178 0.26015 0.75735 1.00000
  Au2 Au 0.49822 0.73985 0.24265 1.00000
  S1 S 0.17997 0.63814 0.35041 1.00000
  S2 S 0.81790 0.84392 0.13938 1.00000
  S3 S 0.81583 0.89777 0.60078 1.00000
  S4 S 0.82003 0.36186 0.64959 1.00000
  S5 S 0.18417 0.10223 0.39922 1.00000
  S6 S 0.18210 0.15608 0.86062 1.00000
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