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CsSm2PaSe5

Alexandria ALEX

Alex-ID: agm005178263 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
CsSm2PaSe5
Alex-ID
agm005178263
元素数
4
位点数
9
空间群
Immm (#71)
晶系
orthorhombic
体积
290.32
ų
晶胞参数 a
5.3356
Å
晶胞参数 b
7.6481
Å
晶胞参数 c
8.5063
Å
α 角
116.72
°
β 角
108.28
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CsSm2PaSe5
Cs
1.00 · 11.1%
Sm
2.00 · 22.2%
Pa
1.00 · 11.1%
Se
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1511
eV/atom
形成能
-1.5263
eV/atom
校正后总能量
-50.9916
eV
原始总能量
-50.9916
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0191
eV
费米能级态密度
5.5348
总磁矩
0.4157
μB

其他信息

原型 ID

ABC2D5_365_spg71

分解产物

Cs3Sm7Se12 Cs2Sm2PaSe6 Pa2Se3 Pa5Se6

计算时间

2023-01-19 13:54:21.250108

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: agm005178263).

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 agm005178263
data_agm005178263
_cell_length_a     5.33555
_cell_length_b     7.64811
_cell_length_c     8.50630
_cell_angle_alpha  116.71518
_cell_angle_beta   108.27774
_cell_angle_gamma  90.00000
_cell_volume       290.32202
_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 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.20296 0.20296 0.40592 1.00000
  Sm2 Sm 0.79704 0.79704 0.59408 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.65295 0.91728 0.30590 1.00000
  Se2 Se 0.34705 0.08272 0.69410 1.00000
  Se3 Se 0.34705 0.61139 0.69410 1.00000
  Se4 Se 0.65295 0.38861 0.30590 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
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