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CsPaCl14

Alexandria ALEX

Alex-ID: agm005802863 · 空间群: P1 (#1)

基础信息

化学式
CsPaCl14
Alex-ID
agm005802863
元素数
3
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
665.96
ų
晶胞参数 a
7.4872
Å
晶胞参数 b
8.1705
Å
晶胞参数 c
11.9817
Å
α 角
99.22
°
β 角
88.23
°
γ 角
112.93
°

组成

元素组成(原子分数)
组成信息
化学式
CsPaCl14
Cs
1.00 · 6.3%
Pa
1.00 · 6.3%
Cl
14.00 · 87.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.4417
eV/atom
校正后总能量
-50.9733
eV
原始总能量
-50.9733
eV

电子结构

间接带隙
1.4932
eV
直接带隙
1.5031
eV
费米能级态密度
-0.0004
总磁矩
0.0000
μB

其他信息

原型 ID

ABC14_48_spg1

分解产物

CsPaCl14

计算时间

2023-07-21 02:46:19.407862

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: agm005802863).

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 agm005802863
data_agm005802863
_cell_length_a     7.48724
_cell_length_b     8.17049
_cell_length_c     11.98166
_cell_angle_alpha  99.21518
_cell_angle_beta   88.23159
_cell_angle_gamma  112.92562
_cell_volume       665.96132
_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 0.12825 0.75239 0.91773 1.00000
  Pa1 Pa 0.76909 0.14427 0.01695 1.00000
  Cl1 Cl 0.60627 0.77202 0.43397 1.00000
  Cl2 Cl 0.05086 0.13192 0.44357 1.00000
  Cl3 Cl 0.88649 0.46683 0.13388 1.00000
  Cl4 Cl 0.00541 0.38801 0.53988 1.00000
  Cl5 Cl 0.51042 0.20354 0.91658 1.00000
  Cl6 Cl 0.56015 0.04612 0.60084 1.00000
  Cl7 Cl 0.66210 0.82975 0.89401 1.00000
  Cl8 Cl 0.52104 0.00990 0.16092 1.00000
  Cl9 Cl 0.01312 0.27504 0.86751 1.00000
  Cl10 Cl 0.02560 0.08114 0.11611 1.00000
  Cl11 Cl 0.92715 0.60845 0.63165 1.00000
  Cl12 Cl 0.32929 0.09102 0.53329 1.00000
  Cl13 Cl 0.30617 0.57710 0.48426 1.00000
  Cl14 Cl 0.69860 0.62251 0.30884 1.00000
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