CsPa(BeCl4)2

Alexandria ALEX

Alex-ID: agm004895693 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

CsPa(BeCl4)2

Alex-ID

agm004895693

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

362.66

Å³

晶胞参数 a

6.3486

晶胞参数 b

6.3486

晶胞参数 c

11.0174

α 角

73.25

β 角

73.25

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

CsPa(BeCl4)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

0.1031

eV/atom

形成能

-1.9818

eV/atom

校正后总能量

-51.6197

原始总能量

-51.6197

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.1460

总磁矩

2.0000

μB

其他信息

原型 ID

ABC2D8_323_spg148

分解产物

PaCl4 Cs2PaCl6 PaBe13 BeCl2

计算时间

2022-08-10 08:31:26.172663

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: agm004895693).

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 agm004895693
data_agm004895693
_cell_length_a     6.34861
_cell_length_b     6.34861
_cell_length_c     11.01736
_cell_angle_alpha  73.25465
_cell_angle_beta   73.25465
_cell_angle_gamma  60.00000
_cell_volume       362.65513
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.25559 0.25559 0.23322 1.00000
  Be2 Be 0.74441 0.74441 0.76678 1.00000
  Cl1 Cl 0.19303 0.19303 0.42091 1.00000
  Cl2 Cl 0.58074 0.28651 0.16230 1.00000
  Cl3 Cl 0.80697 0.80697 0.57909 1.00000
  Cl4 Cl 0.97045 0.58074 0.16230 1.00000
  Cl5 Cl 0.02955 0.41926 0.83770 1.00000
  Cl6 Cl 0.28651 0.97045 0.16230 1.00000
  Cl7 Cl 0.71349 0.02955 0.83770 1.00000
  Cl8 Cl 0.41926 0.71349 0.83770 1.00000

获取直接链接