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U3(CoRh)4

Alexandria ALEX

Alex-ID: agm009944656 · 空间群: Immm (#71)

基础信息

化学式
U3(CoRh)4
Alex-ID
agm009944656
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
169.99
ų
晶胞参数 a
7.5090
Å
晶胞参数 b
7.5090
Å
晶胞参数 c
7.5090
Å
α 角
147.81
°
β 角
130.51
°
γ 角
60.28
°

组成

元素组成(原子分数)
组成信息
化学式
U3(CoRh)4
U
3.00 · 27.3%
Co
4.00 · 36.4%
Rh
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.2029
eV/atom
形成能
-0.2586
eV/atom
校正后总能量
-94.6101
eV
原始总能量
-94.6101
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0176
eV
费米能级态密度
14.0484
总磁矩
-0.0074
μB

其他信息

原型 ID

A3B4C4_380_spg71

分解产物

U2CoRh5 UCo3 URh

计算时间

2024-03-04 09:37:31.191991

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: agm009944656).

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 agm009944656
data_agm009944656
_cell_length_a     7.50903
_cell_length_b     7.50903
_cell_length_c     7.50903
_cell_angle_alpha  147.80725
_cell_angle_beta   130.50701
_cell_angle_gamma  60.27738
_cell_volume       169.98653
_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 0.80245 0.80245 0.00000 1.00000
  U2 U 0.19755 0.19755 0.00000 1.00000
  U3 U 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.34209 0.63875 0.70334 1.00000
  Co2 Co 0.06460 0.36125 0.70334 1.00000
  Co3 Co 0.65791 0.36125 0.29666 1.00000
  Co4 Co 0.93540 0.63875 0.29666 1.00000
  Rh1 Rh 0.32851 0.82851 0.50000 1.00000
  Rh2 Rh 0.67149 0.17149 0.50000 1.00000
  Rh3 Rh 0.78375 0.00000 0.78375 1.00000
  Rh4 Rh 0.21625 0.00000 0.21625 1.00000
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