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UCr(CoH4)2

Alexandria ALEX

Alex-ID: agm007303012 · 空间群: P-1 (#2)

基础信息

化学式
UCr(CoH4)2
Alex-ID
agm007303012
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
82.70
ų
晶胞参数 a
4.0756
Å
晶胞参数 b
6.2693
Å
晶胞参数 c
4.7044
Å
α 角
50.51
°
β 角
64.20
°
γ 角
68.02
°

组成

元素组成(原子分数)
组成信息
化学式
UCr(CoH4)2
U
1.00 · 8.3%
Cr
1.00 · 8.3%
Co
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1273
eV/atom
形成能
-0.0753
eV/atom
校正后总能量
-61.9812
eV
原始总能量
-61.9812
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0151
eV
费米能级态密度
3.0982
总磁矩
-0.0019
μB

其他信息

原型 ID

ABC2D8_1109_spg1

分解产物

U(CoH3)2 CrH H2

计算时间

2024-03-26 08:17:41.665992

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: agm007303012).

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 agm007303012
data_agm007303012
_cell_length_a     4.07563
_cell_length_b     6.26932
_cell_length_c     4.70439
_cell_angle_alpha  50.51203
_cell_angle_beta   64.20483
_cell_angle_gamma  68.01777
_cell_volume       82.69644
_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 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.67458 0.14315 0.49132 1.00000
  Co2 Co 0.32542 0.85685 0.50868 1.00000
  H1 H 0.91269 0.84664 0.81036 1.00000
  H2 H 0.55198 0.14815 0.20302 1.00000
  H3 H 0.40360 0.79706 0.21118 1.00000
  H4 H 0.08731 0.15336 0.18964 1.00000
  H5 H 0.44802 0.85185 0.79698 1.00000
  H6 H 0.59640 0.20294 0.78882 1.00000
  H7 H 0.65611 0.46663 0.21113 1.00000
  H8 H 0.34389 0.53337 0.78887 1.00000
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