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CsV(IO4)2

Alexandria ALEX

Alex-ID: agm004875258 · 空间群: C2/m (#12)

基础信息

化学式
CsV(IO4)2
Alex-ID
agm004875258
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
221.16
ų
晶胞参数 a
5.4868
Å
晶胞参数 b
6.5767
Å
晶胞参数 c
8.1527
Å
α 角
56.67
°
β 角
70.34
°
γ 角
65.35
°

组成

元素组成(原子分数)
组成信息
化学式
CsV(IO4)2
Cs
1.00 · 8.3%
V
1.00 · 8.3%
I
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1722
eV/atom
形成能
-1.3153
eV/atom
校正后总能量
-68.5248
eV
原始总能量
-61.2245
eV

电子结构

间接带隙
1.6851
eV
直接带隙
1.6931
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_899_spg12

分解产物

V2O5 Cs2I4O11

计算时间

2023-01-07 06:58:55.794721

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: agm004875258).

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 agm004875258
data_agm004875258
_cell_length_a     5.48678
_cell_length_b     6.57670
_cell_length_c     8.15268
_cell_angle_alpha  56.67392
_cell_angle_beta   70.33614
_cell_angle_gamma  65.34601
_cell_volume       221.16189
_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
  V1 V 0.00000 0.00000 0.00000 1.00000
  I1 I 0.29153 0.26756 0.14938 1.00000
  I2 I 0.70847 0.73244 0.85062 1.00000
  O1 O 0.91744 0.33061 0.83451 1.00000
  O2 O 0.68463 0.51758 0.11317 1.00000
  O3 O 0.08256 0.66939 0.16549 1.00000
  O4 O 0.31537 0.48242 0.88683 1.00000
  O5 O 0.64112 0.03215 0.17601 1.00000
  O6 O 0.35888 0.96785 0.82399 1.00000
  O7 O 0.15072 0.03215 0.17601 1.00000
  O8 O 0.84928 0.96785 0.82399 1.00000
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