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CsPmBeSe3

Alexandria ALEX

Alex-ID: agm005025614 · 空间群: P2_1/m (#11)

基础信息

化学式
CsPmBeSe3
Alex-ID
agm005025614
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
385.86
ų
晶胞参数 a
4.1380
Å
晶胞参数 b
10.0432
Å
晶胞参数 c
9.9694
Å
α 角
111.36
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsPmBeSe3
Cs
2.00 · 16.7%
Pm
2.00 · 16.7%
Be
2.00 · 16.7%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0328
eV/atom
形成能
-1.3871
eV/atom
校正后总能量
-56.2552
eV
原始总能量
-56.2552
eV

电子结构

间接带隙
1.9430
eV
直接带隙
1.9430
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_1_spg11

分解产物

CsPmSe2 BeSe

计算时间

2022-07-05 12:23:50.970255

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: agm005025614).

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 agm005025614
data_agm005025614
_cell_length_a     4.13805
_cell_length_b     10.04320
_cell_length_c     9.96943
_cell_angle_alpha  111.35950
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       385.86326
_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 0.25000 0.20760 0.24022 1.00000
  Cs2 Cs 0.75000 0.79240 0.75978 1.00000
  Pm1 Pm 0.25000 0.66868 0.14796 1.00000
  Pm2 Pm 0.75000 0.33132 0.85204 1.00000
  Be1 Be 0.25000 0.07556 0.60647 1.00000
  Be2 Be 0.75000 0.92444 0.39353 1.00000
  Se1 Se 0.75000 0.88055 0.15986 1.00000
  Se2 Se 0.25000 0.11945 0.84014 1.00000
  Se3 Se 0.25000 0.84118 0.46754 1.00000
  Se4 Se 0.75000 0.15882 0.53246 1.00000
  Se5 Se 0.75000 0.46983 0.16444 1.00000
  Se6 Se 0.25000 0.53017 0.83556 1.00000
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