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CsAs2WO8

Alexandria ALEX

Alex-ID: agm004875005 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
CsAs2WO8
Alex-ID
agm004875005
元素数
4
位点数
12
空间群
R-3 (#148)
晶系
trigonal
体积
220.37
ų
晶胞参数 a
5.1542
Å
晶胞参数 b
5.1542
Å
晶胞参数 c
10.0303
Å
α 角
75.11
°
β 角
75.11
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
CsAs2WO8
Cs
1.00 · 8.3%
As
2.00 · 16.7%
W
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0760
eV/atom
形成能
-1.8747
eV/atom
校正后总能量
-85.2713
eV
原始总能量
-75.3020
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
2.2433
总磁矩
1.0000
μB

其他信息

原型 ID

ABC2D8_324_spg148

分解产物

CsAs3O8 Cs(WO3)6 As2O3 Cs2As2WO9

计算时间

2023-01-01 22:25:07.466577

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: agm004875005).

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 agm004875005
data_agm004875005
_cell_length_a     5.15416
_cell_length_b     5.15416
_cell_length_c     10.03030
_cell_angle_alpha  75.11204
_cell_angle_beta   75.11204
_cell_angle_gamma  60.00000
_cell_volume       220.37095
_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
  As1 As 0.27007 0.27007 0.18980 1.00000
  As2 As 0.72993 0.72993 0.81020 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  O1 O 0.21221 0.21221 0.36337 1.00000
  O2 O 0.62724 0.24994 0.12193 1.00000
  O3 O 0.78779 0.78779 0.63663 1.00000
  O4 O 0.00089 0.62724 0.12193 1.00000
  O5 O 0.99911 0.37276 0.87807 1.00000
  O6 O 0.24994 0.00089 0.12193 1.00000
  O7 O 0.75006 0.99911 0.87807 1.00000
  O8 O 0.37276 0.75006 0.87807 1.00000
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