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Cs2PaSI5

Alexandria ALEX

Alex-ID: agm005167967 · 空间群: I4mm (#107)

基础信息

化学式
Cs2PaSI5
Alex-ID
agm005167967
元素数
4
位点数
9
空间群
I4mm (#107)
晶系
tetragonal
体积
435.65
ų
晶胞参数 a
8.4956
Å
晶胞参数 b
8.4956
Å
晶胞参数 c
8.4956
Å
α 角
90.55
°
β 角
119.68
°
γ 角
119.68
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2PaSI5
Cs
2.00 · 22.2%
Pa
1.00 · 11.1%
S
1.00 · 11.1%
I
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.0196
eV/atom
形成能
-1.3764
eV/atom
校正后总能量
-35.4769
eV
原始总能量
-34.8135
eV

电子结构

间接带隙
1.6974
eV
直接带隙
1.6974
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_4_spg107

分解产物

CsPaI6 PaS2I CsI

计算时间

2023-01-19 13:52:53.523519

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: agm005167967).

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 agm005167967
data_agm005167967
_cell_length_a     8.49561
_cell_length_b     8.49561
_cell_length_c     8.49561
_cell_angle_alpha  90.55488
_cell_angle_beta   119.68016
_cell_angle_gamma  119.68016
_cell_volume       435.65288
_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 0.24909 0.74909 1.00000
  Cs2 Cs 0.50000 0.74909 0.24909 1.00000
  Pa1 Pa 1.00000 0.98402 0.98402 1.00000
  S1 S 0.00000 0.78391 0.78391 1.00000
  I1 I 0.50070 0.24881 0.24881 1.00000
  I2 I 0.49930 0.74812 0.74812 1.00000
  I3 I 0.00000 0.74812 0.24881 1.00000
  I4 I 0.00000 0.24881 0.74812 1.00000
  I5 I 1.00000 0.24006 0.24006 1.00000
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