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U2Cr2Se7

Alexandria ALEX

Alex-ID: agm005572437 · 空间群: Fd-3m (#227)

Alexandria Database API

基础信息

化学式
U2Cr2Se7
Alex-ID
agm005572437
元素数
3
位点数
22
空间群
Fd-3m (#227)
晶系
cubic
体积
521.98
ų
晶胞参数 a
9.0377
Å
晶胞参数 b
9.0377
Å
晶胞参数 c
9.0377
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
U2Cr2Se7
U
4.00 · 18.2%
Cr
4.00 · 18.2%
Se
14.00 · 63.6%

能量与稳定性

凸包上方能量
0.1161
eV/atom
形成能
-0.7669
eV/atom
校正后总能量
-149.3875
eV
原始总能量
-149.3875
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
38.7559
总磁矩
19.9882
μB

其他信息

原型 ID

A2B2C7_159_spg227

分解产物

U12Cr4Se31 Cr3Se4 Cr2Se3

计算时间

2023-06-04 06:04:59.112874

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: agm005572437).

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 agm005572437
data_agm005572437
_cell_length_a     9.03768
_cell_length_b     9.03768
_cell_length_c     9.03768
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       521.98320
_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
  U1 U 0.62500 0.62500 0.62500 1.00000
  U2 U 0.62500 0.62500 0.12500 1.00000
  U3 U 0.62500 0.12500 0.62500 1.00000
  U4 U 0.12500 0.62500 0.62500 1.00000
  Cr1 Cr 0.62500 0.12500 0.12500 1.00000
  Cr2 Cr 0.12500 0.62500 0.12500 1.00000
  Cr3 Cr 0.12500 0.12500 0.62500 1.00000
  Cr4 Cr 0.12500 0.12500 0.12500 1.00000
  Se1 Se 0.21658 0.21658 0.78342 1.00000
  Se2 Se 0.21658 0.78342 0.21658 1.00000
  Se3 Se 0.46658 0.03342 0.46658 1.00000
  Se4 Se 0.46658 0.46658 0.03342 1.00000
  Se5 Se 0.75000 0.75000 0.75000 1.00000
  Se6 Se 0.78342 0.21658 0.21658 1.00000
  Se7 Se 0.46658 0.03342 0.03342 1.00000
  Se8 Se 0.03342 0.46658 0.46658 1.00000
  Se9 Se 0.03342 0.03342 0.46658 1.00000
  Se10 Se 0.03342 0.46658 0.03342 1.00000
  Se11 Se 0.21658 0.78342 0.78342 1.00000
  Se12 Se 0.50000 0.50000 0.50000 1.00000
  Se13 Se 0.78342 0.21658 0.78342 1.00000
  Se14 Se 0.78342 0.78342 0.21658 1.00000
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