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U2CrCo2Si5

Alexandria ALEX

Alex-ID: agm046203435 · 空间群: Ibam (#72)

基础信息

化学式
U2CrCo2Si5
Alex-ID
agm046203435
元素数
4
位点数
20
空间群
Ibam (#72)
晶系
orthorhombic
体积
298.49
ų
晶胞参数 a
7.8716
Å
晶胞参数 b
7.8716
Å
晶胞参数 c
5.5772
Å
α 角
69.25
°
β 角
110.75
°
γ 角
89.36
°

组成

元素组成(原子分数)
组成信息
化学式
U2CrCo2Si5
U
4.00 · 20.0%
Cr
2.00 · 10.0%
Co
4.00 · 20.0%
Si
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0025
eV/atom
形成能
-0.4957
eV/atom
校正后总能量
-157.0389
eV
原始总能量
-157.0389
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
28.9025
总磁矩
3.9206
μB

其他信息

原型 ID

AB2C2D5_56_spg15

分解产物

U2Co3Si5 USi Cr3Si USi3

计算时间

2024-11-28 02:12:23.222563

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: agm046203435).

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 agm046203435
data_agm046203435
_cell_length_a     7.87162
_cell_length_b     7.87162
_cell_length_c     5.57719
_cell_angle_alpha  69.25018
_cell_angle_beta   110.74982
_cell_angle_gamma  89.36176
_cell_volume       298.48674
_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 0.38803 0.86922 0.25949 1.00000
  U2 U 0.86922 0.38803 0.24051 1.00000
  U3 U 0.61197 0.13078 0.74051 1.00000
  U4 U 0.13078 0.61197 0.75949 1.00000
  Cr1 Cr 0.00001 0.00001 0.25000 1.00000
  Cr2 Cr 0.99999 0.99999 0.75000 1.00000
  Co1 Co 0.47287 0.25137 0.11102 1.00000
  Co2 Co 0.25137 0.47287 0.38898 1.00000
  Co3 Co 0.52713 0.74863 0.88898 1.00000
  Co4 Co 0.74863 0.52713 0.61102 1.00000
  Si1 Si 0.73148 0.04937 0.34095 1.00000
  Si2 Si 0.04937 0.73148 0.15905 1.00000
  Si3 Si 0.26852 0.95063 0.65905 1.00000
  Si4 Si 0.95063 0.26852 0.84095 1.00000
  Si5 Si 0.50013 0.50013 0.25000 1.00000
  Si6 Si 0.49987 0.49987 0.75000 1.00000
  Si7 Si 0.23110 0.23110 0.25000 1.00000
  Si8 Si 0.76890 0.76890 0.75000 1.00000
  Si9 Si 0.76874 0.76874 0.25000 1.00000
  Si10 Si 0.23126 0.23126 0.75000 1.00000
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