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CsP(IO4)2

Alexandria ALEX

Alex-ID: agm004875252 · 空间群: C2/m (#12)

基础信息

化学式
CsP(IO4)2
Alex-ID
agm004875252
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
199.45
ų
晶胞参数 a
6.3010
Å
晶胞参数 b
5.4817
Å
晶胞参数 c
7.7299
Å
α 角
77.65
°
β 角
65.95
°
γ 角
54.92
°

组成

元素组成(原子分数)
组成信息
化学式
CsP(IO4)2
Cs
1.00 · 8.3%
P
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
0.2866
eV/atom
形成能
-1.2768
eV/atom
校正后总能量
-64.3536
eV
原始总能量
-58.7353
eV

电子结构

间接带隙
2.5210
eV
直接带隙
2.5962
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_929_spg12

分解产物

Cs2I4O11 PIO5 CsPO3

计算时间

2023-01-05 22:04:34.325804

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: agm004875252).

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 agm004875252
data_agm004875252
_cell_length_a     6.30096
_cell_length_b     5.48175
_cell_length_c     7.72988
_cell_angle_alpha  77.65324
_cell_angle_beta   65.94762
_cell_angle_gamma  54.91987
_cell_volume       199.44705
_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
  P1 P 0.00000 0.00000 0.00000 1.00000
  I1 I 0.29620 0.26088 0.14673 1.00000
  I2 I 0.70380 0.73912 0.85327 1.00000
  O1 O 0.92893 0.30332 0.83882 1.00000
  O2 O 0.55485 0.77321 0.11709 1.00000
  O3 O 0.07107 0.69668 0.16118 1.00000
  O4 O 0.44515 0.22679 0.88291 1.00000
  O5 O 0.65480 0.17795 0.14560 1.00000
  O6 O 0.34520 0.82205 0.85440 1.00000
  O7 O 0.02165 0.17795 0.14560 1.00000
  O8 O 0.97835 0.82205 0.85440 1.00000
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