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CsV2AsO8

Alexandria ALEX

Alex-ID: agm019595136 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
CsV2AsO8
Alex-ID
agm019595136
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
209.79
ų
晶胞参数 a
5.2177
Å
晶胞参数 b
5.2177
Å
晶胞参数 c
8.6192
Å
α 角
86.73
°
β 角
93.27
°
γ 角
116.35
°

组成

元素组成（原子分数）
组成信息
化学式
CsV2AsO8
Cs
1.00 · 8.3%
V
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
0.0060
eV/atom
形成能
-2.1764
eV/atom
校正后总能量
-89.5257
eV
原始总能量
-80.5434
eV

电子结构

间接带隙
2.3487
eV
直接带隙
2.6718
eV
费米能级态密度
0.0000
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D8_0_spg164

分解产物

CsV3O8 Cs2V4(AsO6)3 Cs3V5O14 CsO12

计算时间

2025-01-24 17:13:38

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: agm019595136).

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 agm019595136
data_agm019595136
_cell_length_a     5.21767
_cell_length_b     5.21767
_cell_length_c     8.61918
_cell_angle_alpha  86.72777
_cell_angle_beta   93.27223
_cell_angle_gamma  116.35474
_cell_volume       209.78578
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.63352 0.36648 0.32410 1.00000
  V2 V 0.36648 0.63352 0.67590 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  O1 O 0.21178 0.25328 0.65155 1.00000
  O2 O 0.79242 0.20758 0.45545 1.00000
  O3 O 0.67696 0.32304 0.14107 1.00000
  O4 O 0.32304 0.67696 0.85893 1.00000
  O5 O 0.20758 0.79242 0.54455 1.00000
  O6 O 0.74672 0.78822 0.65155 1.00000
  O7 O 0.25328 0.21178 0.34845 1.00000
  O8 O 0.78822 0.74672 0.34845 1.00000
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