导航

HEAS Data Platform · 材料科学计算数据库

CsTe2AsO8

Alexandria ALEX

Alex-ID: agm004874530 · 空间群: C2/m (#12)

基础信息

化学式
CsTe2AsO8
Alex-ID
agm004874530
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
251.14
ų
晶胞参数 a
5.8523
Å
晶胞参数 b
5.5132
Å
晶胞参数 c
9.8071
Å
α 角
71.66
°
β 角
72.64
°
γ 角
57.94
°

组成

元素组成(原子分数)
组成信息
化学式
CsTe2AsO8
Cs
1.00 · 8.3%
Te
2.00 · 16.7%
As
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2933
eV/atom
形成能
-1.3988
eV/atom
校正后总能量
-68.2402
eV
原始总能量
-62.6218
eV

电子结构

间接带隙
1.0185
eV
直接带隙
1.5904
eV
费米能级态密度
-0.0394
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_330_spg12

分解产物

CsTeAsO6 TeO2

计算时间

2023-01-01 22:25:15.390603

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: agm004874530).

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 agm004874530
data_agm004874530
_cell_length_a     5.85229
_cell_length_b     5.51320
_cell_length_c     9.80706
_cell_angle_alpha  71.65807
_cell_angle_beta   72.64018
_cell_angle_gamma  57.94365
_cell_volume       251.13632
_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 0.50000 0.50000 1.00000
  Te1 Te 0.29598 0.22298 0.18506 1.00000
  Te2 Te 0.70402 0.77702 0.81494 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  O1 O 0.83332 0.70277 0.63060 1.00000
  O2 O 0.79108 0.45181 0.96604 1.00000
  O3 O 0.16668 0.29723 0.36940 1.00000
  O4 O 0.20893 0.54819 0.03396 1.00000
  O5 O 0.67573 0.98637 0.16666 1.00000
  O6 O 0.32427 0.01363 0.83334 1.00000
  O7 O 0.17124 0.98637 0.16666 1.00000
  O8 O 0.82876 0.01363 0.83334 1.00000
获取直接链接