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Cs2AcGaS4

Alexandria ALEX

Alex-ID: agm004766321 · 空间群: C2/c (#15)

基础信息

化学式
Cs2AcGaS4
Alex-ID
agm004766321
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
559.71
ų
晶胞参数 a
8.7457
Å
晶胞参数 b
8.7457
Å
晶胞参数 c
8.9922
Å
α 角
113.59
°
β 角
113.59
°
γ 角
92.70
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2AcGaS4
Cs
4.00 · 25.0%
Ac
2.00 · 12.5%
Ga
2.00 · 12.5%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.3062
eV/atom
形成能
-1.4942
eV/atom
校正后总能量
-74.6278
eV
原始总能量
-69.3202
eV

电子结构

间接带隙
0.8741
eV
直接带隙
0.8758
eV
费米能级态密度
-0.1024
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_272_spg15

分解产物

CsGaS2 CsAcS2

计算时间

2023-02-08 02:14:46.086999

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: agm004766321).

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 agm004766321
data_agm004766321
_cell_length_a     8.74570
_cell_length_b     8.74570
_cell_length_c     8.99224
_cell_angle_alpha  113.59484
_cell_angle_beta   113.59494
_cell_angle_gamma  92.70352
_cell_volume       559.70931
_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 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.00000 0.50000 1.00000
  Cs3 Cs 0.00000 0.00000 0.50000 1.00000
  Cs4 Cs 0.50000 0.50000 1.00000 1.00000
  Ac1 Ac 0.00000 0.50000 0.00001 1.00000
  Ac2 Ac 1.00000 0.50000 0.49999 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.99999 0.00000 1.00000 1.00000
  S1 S 0.17494 0.71547 0.90568 1.00000
  S2 S 0.78453 0.32506 0.59432 1.00000
  S3 S 0.21547 0.67493 0.40567 1.00000
  S4 S 0.82507 0.28453 0.09433 1.00000
  S5 S 0.84674 0.82903 0.03904 1.00000
  S6 S 0.67097 0.65326 0.46096 1.00000
  S7 S 0.32903 0.34675 0.53904 1.00000
  S8 S 0.15325 0.17097 0.96096 1.00000
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