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B2H7W

Alexandria ALEX

Alex-ID: agm006197842 · 空间群: P1 (#1)

基础信息

化学式
B2H7W
Alex-ID
agm006197842
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
89.21
ų
晶胞参数 a
3.7872
Å
晶胞参数 b
3.4375
Å
晶胞参数 c
8.1141
Å
α 角
110.93
°
β 角
75.50
°
γ 角
114.37
°

组成

元素组成(原子分数)
组成信息
化学式
B2H7W
H
7.00 · 70.0%
B
2.00 · 20.0%
W
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1654
eV/atom
形成能
0.0109
eV/atom
校正后总能量
-48.8773
eV
原始总能量
-48.8773
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
0.7442
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_807_spg1

分解产物

B2H5 BH9 BW

计算时间

2024-01-31 17:54:15

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: agm006197842).

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 agm006197842
data_agm006197842
_cell_length_a     3.78718
_cell_length_b     3.43747
_cell_length_c     8.11413
_cell_angle_alpha  110.93094
_cell_angle_beta   75.49808
_cell_angle_gamma  114.37479
_cell_volume       89.20690
_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 0.22916 0.88511 0.23369 1.00000
  H2 H 0.76685 0.08833 0.82884 1.00000
  H3 H 0.35468 0.51669 0.81890 1.00000
  H4 H 0.70684 0.80589 0.22624 1.00000
  H5 H 0.10443 0.57871 0.57386 1.00000
  H6 H 0.73672 0.35617 0.22715 1.00000
  H7 H 0.17132 0.59457 0.48024 1.00000
  B1 B 0.63649 0.77145 0.91742 1.00000
  B2 B 0.55990 0.93828 0.13805 1.00000
  W1 W 0.96600 0.52219 0.02376 1.00000
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