CsAs(PSe4)2

Alexandria ALEX

Alex-ID: agm004875757 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

CsAs(PSe4)2

Alex-ID

agm004875757

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

375.06

Å³

晶胞参数 a

6.2470

晶胞参数 b

6.2470

晶胞参数 c

11.6689

α 角

74.47

β 角

74.47

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

CsAs(PSe4)2

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.1531

eV/atom

形成能

-0.1262

eV/atom

校正后总能量

-45.7643

原始总能量

-45.7643

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.0993

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_597_spg148

分解产物

As2Se3 Cs3As(PSe3)3 Se PSe

计算时间

2023-01-06 16:25:58.467661

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: agm004875757).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm004875757
data_agm004875757
_cell_length_a     6.24701
_cell_length_b     6.24701
_cell_length_c     11.66895
_cell_angle_alpha  74.47393
_cell_angle_beta   74.47393
_cell_angle_gamma  60.00000
_cell_volume       375.06218
_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 0.00000 0.00000 0.00000 1.00000
  P1 P 0.26523 0.26523 0.20431 1.00000
  P2 P 0.73477 0.73477 0.79569 1.00000
  Se1 Se 0.20017 0.20017 0.39948 1.00000
  Se2 Se 0.62668 0.29334 0.15135 1.00000
  Se3 Se 0.79983 0.79983 0.60052 1.00000
  Se4 Se 0.92863 0.62668 0.15135 1.00000
  Se5 Se 0.07137 0.37332 0.84865 1.00000
  Se6 Se 0.29334 0.92863 0.15135 1.00000
  Se7 Se 0.70666 0.07137 0.84865 1.00000
  Se8 Se 0.37332 0.70666 0.84865 1.00000

获取直接链接