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CsPmAsO4

Alexandria ALEX

Alex-ID: agm005059634 · 空间群: F-43m (#216)

基础信息

化学式
CsPmAsO4
Alex-ID
agm005059634
元素数
4
位点数
7
空间群
F-43m (#216)
晶系
cubic
体积
200.82
ų
晶胞参数 a
6.5732
Å
晶胞参数 b
6.5732
Å
晶胞参数 c
6.5732
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsPmAsO4
Cs
1.00 · 14.3%
Pm
1.00 · 14.3%
As
1.00 · 14.3%
O
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.3940
eV/atom
形成能
-2.2542
eV/atom
校正后总能量
-45.8685
eV
原始总能量
-43.0594
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2161
eV
费米能级态密度
3.0492
总磁矩
0.8162
μB

其他信息

原型 ID

ABCD4_4_spg216

分解产物

Cs3Pm(AsO4)2 PmAsO3 Cs3Pm(AsO3)2 Pm2O3

计算时间

2022-07-15 19:10:44.729214

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: agm005059634).

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 agm005059634
data_agm005059634
_cell_length_a     6.57317
_cell_length_b     6.57317
_cell_length_c     6.57317
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       200.82139
_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 0.75000 0.75000 0.75000 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  As1 As 0.25000 0.25000 0.25000 1.00000
  O1 O 0.36366 0.36365 0.90904 1.00000
  O2 O 0.36366 0.36365 0.36365 1.00000
  O3 O 0.36366 0.90904 0.36365 1.00000
  O4 O 0.90904 0.36365 0.36365 1.00000
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