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UCr(CoO4)2

Alexandria ALEX

Alex-ID: agm004889802 · 空间群: I-4m2 (#119)

基础信息

化学式
UCr(CoO4)2
Alex-ID
agm004889802
元素数
4
位点数
12
空间群
I-4m2 (#119)
晶系
tetragonal
体积
146.64
ų
晶胞参数 a
5.7541
Å
晶胞参数 b
5.7541
Å
晶胞参数 c
5.7541
Å
α 角
109.12
°
β 角
109.12
°
γ 角
110.17
°

组成

元素组成(原子分数)
组成信息
化学式
UCr(CoO4)2
U
1.00 · 8.3%
Cr
1.00 · 8.3%
Co
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2892
eV/atom
形成能
-1.9848
eV/atom
校正后总能量
-98.6418
eV
原始总能量
-87.2624
eV

电子结构

间接带隙
0.5420
eV
直接带隙
0.5816
eV
费米能级态密度
-0.1781
总磁矩
11.9818
μB

其他信息

原型 ID

ABC2D8_291_spg119

分解产物

CrO2 Co3O4 CoO8 UO3

计算时间

2023-01-06 05:34:50.392092

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: agm004889802).

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 agm004889802
data_agm004889802
_cell_length_a     5.75409
_cell_length_b     5.75409
_cell_length_c     5.75409
_cell_angle_alpha  109.12471
_cell_angle_beta   109.12471
_cell_angle_gamma  110.16649
_cell_volume       146.64246
_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 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.25000 0.75000 0.50000 1.00000
  Co1 Co 0.75000 0.25000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  O1 O 0.35988 0.05632 0.30356 1.00000
  O2 O 0.31049 0.50586 0.19538 1.00000
  O3 O 0.31049 0.11511 0.80462 1.00000
  O4 O 0.75277 0.05632 0.69644 1.00000
  O5 O 0.88489 0.68951 0.19538 1.00000
  O6 O 0.94368 0.24723 0.30356 1.00000
  O7 O 0.94368 0.64012 0.69644 1.00000
  O8 O 0.49414 0.68951 0.80462 1.00000
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