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Cs8PtSe4

Alexandria ALEX

Alex-ID: agm097961968 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式
Cs8PtSe4
Alex-ID
agm097961968
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
572.65
ų
晶胞参数 a
4.9664
Å
晶胞参数 b
11.1406
Å
晶胞参数 c
11.9978
Å
α 角
59.62
°
β 角
90.11
°
γ 角
89.82
°

组成

元素组成（原子分数）
组成信息
化学式
Cs8PtSe4
Cs
8.00 · 61.5%
Pt
1.00 · 7.7%
Se
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1310
eV/atom
形成能
-0.8611
eV/atom
校正后总能量
-38.0956
eV
原始总能量
-38.0956
eV

电子结构

间接带隙
0.6665
eV
直接带隙
1.1298
eV
费米能级态密度
-0.0348
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1385_spg5

分解产物

Cs2Se Pt

计算时间

2025-06-18 17:12:40

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: agm097961968).

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 agm097961968
data_agm097961968
_cell_length_a     4.96639
_cell_length_b     11.14064
_cell_length_c     11.99777
_cell_angle_alpha  59.61770
_cell_angle_beta   90.10540
_cell_angle_gamma  89.81529
_cell_volume       572.65215
_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 0.78478 0.15549 0.22577 1.00000
  Cs2 Cs 0.80534 0.68285 0.13835 1.00000
  Cs3 Cs 0.79452 0.72509 0.62012 1.00000
  Cs4 Cs 0.79130 0.12639 0.67028 1.00000
  Cs5 Cs 0.29170 0.79129 0.33621 1.00000
  Cs6 Cs 0.29383 0.36945 0.36194 1.00000
  Cs7 Cs 0.31122 0.35070 0.84501 1.00000
  Cs8 Cs 0.29853 0.76863 0.85519 1.00000
  Pt1 Pt 0.37104 0.97964 0.99734 1.00000
  Se1 Se 0.87173 0.03515 0.00198 1.00000
  Se2 Se 0.80325 0.50820 0.96758 1.00000
  Se3 Se 0.79346 0.50676 0.47893 1.00000
  Se4 Se 0.28931 0.00036 0.50131 1.00000
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