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U2MoH7

Alexandria ALEX

Alex-ID: agm006205486 · 空间群: P1 (#1)

基础信息

化学式
U2MoH7
Alex-ID
agm006205486
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
94.15
ų
晶胞参数 a
4.5191
Å
晶胞参数 b
4.4457
Å
晶胞参数 c
5.8686
Å
α 角
89.26
°
β 角
65.52
°
γ 角
115.54
°

组成

元素组成(原子分数)
组成信息
化学式
U2MoH7
H
7.00 · 70.0%
U
2.00 · 20.0%
Mo
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1433
eV/atom
形成能
-0.1728
eV/atom
校正后总能量
-57.8138
eV
原始总能量
-57.8138
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0282
eV
费米能级态密度
6.4262
总磁矩
5.0093
μB

其他信息

原型 ID

AB2C7_347_spg12

分解产物

MoH UH3

计算时间

2024-02-01 11:26:58

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: agm006205486).

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 agm006205486
data_agm006205486
_cell_length_a     4.51909
_cell_length_b     4.44572
_cell_length_c     5.86856
_cell_angle_alpha  89.26266
_cell_angle_beta   65.51906
_cell_angle_gamma  115.54083
_cell_volume       94.14697
_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
  H1 H 0.03249 0.75719 0.12206 1.00000
  H2 H 0.86936 0.00264 0.84826 1.00000
  H3 H 0.44087 0.57933 0.88139 1.00000
  H4 H 0.87874 0.15342 0.29827 1.00000
  H5 H 0.70098 0.67198 0.51161 1.00000
  H6 H 0.43658 0.15562 0.13379 1.00000
  H7 H 0.02061 0.60274 0.68992 1.00000
  U1 U 0.48759 0.11959 0.71699 1.00000
  U2 U 0.42382 0.64322 0.27000 1.00000
  Mo1 Mo 0.94135 0.37165 0.99588 1.00000
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