导航

HEAS Data Platform · 材料科学计算数据库

Cs2GaTeSe4

Alexandria ALEX

Alex-ID: agm004769263 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式
Cs2GaTeSe4
Alex-ID
agm004769263
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
670.39
ų
晶胞参数 a
7.0475
Å
晶胞参数 b
8.7077
Å
晶胞参数 c
12.4549
Å
α 角
83.43
°
β 角
73.57
°
γ 角
66.13
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2GaTeSe4
Cs
4.00 · 25.0%
Ga
2.00 · 12.5%
Te
2.00 · 12.5%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1516
eV/atom
形成能
-0.6292
eV/atom
校正后总能量
-53.7598
eV
原始总能量
-53.7598
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.2792
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_370_spg70

分解产物

CsTeSe3 Cs2TeSe3 CsGaSe2 Te

计算时间

2023-01-21 23:30:16.685623

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: agm004769263).

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 agm004769263
data_agm004769263
_cell_length_a     7.04750
_cell_length_b     8.70769
_cell_length_c     12.45494
_cell_angle_alpha  83.42582
_cell_angle_beta   73.56544
_cell_angle_gamma  66.12948
_cell_volume       670.39303
_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 0.17152 1.00000 0.65695 1.00000
  Cs2 Cs 0.82848 0.00000 0.34305 1.00000
  Cs3 Cs 0.57848 0.50000 0.84305 1.00000
  Cs4 Cs 0.92152 0.50000 0.15695 1.00000
  Ga1 Ga 0.25000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.75000 0.50000 0.50000 1.00000
  Te2 Te 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.34996 0.79134 0.08354 1.00000
  Se2 Se 0.22483 0.20866 0.91646 1.00000
  Se3 Se 0.85870 0.79134 0.91646 1.00000
  Se4 Se 0.56651 0.20866 0.08354 1.00000
  Se5 Se 0.40004 0.70866 0.41646 1.00000
  Se6 Se 0.52517 0.29134 0.58354 1.00000
  Se7 Se 0.89130 0.70866 0.58354 1.00000
  Se8 Se 0.18349 0.29134 0.41646 1.00000
获取直接链接