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CsUAsS4

Alexandria ALEX

Alex-ID: agm079065730 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式
CsUAsS4
Alex-ID
agm079065730
元素数
4
位点数
14
空间群
P-1 (#2)
晶系
triclinic
体积
489.43
ų
晶胞参数 a
7.8806
Å
晶胞参数 b
6.9523
Å
晶胞参数 c
9.2441
Å
α 角
96.55
°
β 角
103.37
°
γ 角
89.54
°

组成

元素组成（原子分数）
组成信息
化学式
CsUAsS4
Cs
2.00 · 14.3%
U
2.00 · 14.3%
As
2.00 · 14.3%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.4064
eV/atom
校正后总能量
-86.2972
eV
原始总能量
-80.9895
eV

电子结构

间接带隙
0.1713
eV
直接带隙
0.1830
eV
费米能级态密度
5.7854
总磁矩
2.0006
μB

其他信息

原型 ID

ABCD4_534_spg11

分解产物

CsUAsS4

计算时间

2025-04-01 22:38:16

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: agm079065730).

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 agm079065730
data_agm079065730
_cell_length_a     7.88060
_cell_length_b     6.95233
_cell_length_c     9.24412
_cell_angle_alpha  96.55207
_cell_angle_beta   103.37376
_cell_angle_gamma  89.54155
_cell_volume       489.43002
_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 0.94778 0.62155 0.23743 1.00000
  Cs2 Cs 0.05222 0.37845 0.76257 1.00000
  U1 U 0.48233 0.76711 0.60456 1.00000
  U2 U 0.51767 0.23289 0.39544 1.00000
  As1 As 0.57585 0.16628 0.03350 1.00000
  As2 As 0.42415 0.83372 0.96650 1.00000
  S1 S 0.70412 0.55488 0.49212 1.00000
  S2 S 0.29588 0.44512 0.50788 1.00000
  S3 S 0.33363 0.91356 0.36104 1.00000
  S4 S 0.66637 0.08644 0.63896 1.00000
  S5 S 0.76077 0.10545 0.25151 1.00000
  S6 S 0.23923 0.89455 0.74849 1.00000
  S7 S 0.63438 0.66972 0.87371 1.00000
  S8 S 0.36562 0.33028 0.12629 1.00000
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