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Cs3Sr(USe3)2

Alexandria ALEX

Alex-ID: agm040212331 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Cs3Sr(USe3)2
Alex-ID
agm040212331
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
421.02
ų
晶胞参数 a
10.7274
Å
晶胞参数 b
10.7274
Å
晶胞参数 c
9.8333
Å
α 角
69.17
°
β 角
110.83
°
γ 角
156.46
°

组成

元素组成（原子分数）
组成信息
化学式
Cs3Sr(USe3)2
Cs
3.00 · 25.0%
Sr
1.00 · 8.3%
U
2.00 · 16.7%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0074
eV/atom
形成能
-1.3810
eV/atom
校正后总能量
-64.3509
eV
原始总能量
-64.3509
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
11.5409
总磁矩
5.0000
μB

其他信息

原型 ID

AB2C3D6_329_spg12

分解产物

Cs3Sr(USe3)2

计算时间

2025-02-12 23:23:45

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: agm040212331).

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 agm040212331
data_agm040212331
_cell_length_a     10.72736
_cell_length_b     10.72736
_cell_length_c     9.83329
_cell_angle_alpha  69.17447
_cell_angle_beta   110.82553
_cell_angle_gamma  156.46391
_cell_volume       421.01937
_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 0.50000 0.50000 1.00000
  Cs2 Cs 0.83908 0.16092 0.16913 1.00000
  Cs3 Cs 0.16092 0.83908 0.83087 1.00000
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  U1 U 0.83168 0.16832 0.66502 1.00000
  U2 U 0.16832 0.83168 0.33498 1.00000
  Se1 Se 0.33704 0.66296 0.86690 1.00000
  Se2 Se 0.68193 0.31807 0.54381 1.00000
  Se3 Se 0.66296 0.33704 0.13310 1.00000
  Se4 Se 0.02359 0.97641 0.23789 1.00000
  Se5 Se 0.97641 0.02359 0.76211 1.00000
  Se6 Se 0.31807 0.68193 0.45619 1.00000
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