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UB2H7

Alexandria ALEX

Alex-ID: agm006197875 · 空间群: Cmmm (#65)

基础信息

化学式
UB2H7
Alex-ID
agm006197875
元素数
3
位点数
10
空间群
Cmmm (#65)
晶系
orthorhombic
体积
62.79
ų
晶胞参数 a
10.2873
Å
晶胞参数 b
3.2251
Å
晶胞参数 c
5.3201
Å
α 角
72.41
°
β 角
44.78
°
γ 角
38.38
°

组成

元素组成(原子分数)
组成信息
化学式
UB2H7
H
7.00 · 70.0%
B
2.00 · 20.0%
U
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.2553
eV/atom
形成能
-0.0504
eV/atom
校正后总能量
-47.8250
eV
原始总能量
-47.8250
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0079
eV
费米能级态密度
1.5756
总磁矩
1.0456
μB

其他信息

原型 ID

AB2C7_413_spg12

分解产物

U(BH4)3 UB2 UH3

计算时间

2023-10-18 03:32:42

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: agm006197875).

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 agm006197875
data_agm006197875
_cell_length_a     10.28732
_cell_length_b     3.22507
_cell_length_c     5.32012
_cell_angle_alpha  72.40795
_cell_angle_beta   44.77648
_cell_angle_gamma  38.37652
_cell_volume       62.79389
_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 0.50000 0.50000 0.50000 1.00000
  H2 H 0.26049 0.11776 0.46128 1.00000
  H3 H 0.74648 0.14370 0.98156 1.00000
  H4 H 0.25352 0.85630 0.01844 1.00000
  H5 H 0.50200 0.08794 0.31387 1.00000
  H6 H 0.49800 0.91206 0.68613 1.00000
  H7 H 0.73952 0.88224 0.53872 1.00000
  B1 B 0.00246 0.71007 0.56767 1.00000
  B2 B 0.99754 0.28993 0.43233 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
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