导航

HEAS Data Platform · 材料科学计算数据库

CsPaSe3

Alexandria ALEX

Alex-ID: agm069259750 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
CsPaSe3
Alex-ID
agm069259750
元素数
3
位点数
10
空间群
R-3 (#148)
晶系
trigonal
体积
394.93
ų
晶胞参数 a
9.1945
Å
晶胞参数 b
9.1945
Å
晶胞参数 c
9.1945
Å
α 角
48.13
°
β 角
48.13
°
γ 角
48.13
°

组成

元素组成（原子分数）
组成信息
化学式
CsPaSe3
Cs
2.00 · 20.0%
Pa
2.00 · 20.0%
Se
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0120
eV/atom
形成能
-1.4125
eV/atom
校正后总能量
-55.7788
eV
原始总能量
-55.7788
eV

电子结构

间接带隙
1.4197
eV
直接带隙
1.4428
eV
费米能级态密度
-0.0003
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_85_spg148

分解产物

CsPaSe3

计算时间

2024-12-20 12:16:46

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: agm069259750).

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 agm069259750
data_agm069259750
_cell_length_a     9.19446
_cell_length_b     9.19446
_cell_length_c     9.19446
_cell_angle_alpha  48.12592
_cell_angle_beta   48.12592
_cell_angle_gamma  48.12592
_cell_volume       394.92843
_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 0.86216 0.86216 0.86216 1.00000
  Cs2 Cs 0.13784 0.13784 0.13784 1.00000
  Pa1 Pa 0.66529 0.66529 0.66529 1.00000
  Pa2 Pa 0.33471 0.33471 0.33471 1.00000
  Se1 Se 0.93593 0.34332 0.51901 1.00000
  Se2 Se 0.34332 0.51901 0.93593 1.00000
  Se3 Se 0.48099 0.06407 0.65668 1.00000
  Se4 Se 0.65668 0.48099 0.06407 1.00000
  Se5 Se 0.06407 0.65668 0.48099 1.00000
  Se6 Se 0.51901 0.93593 0.34332 1.00000
获取直接链接