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Ga2B2H7

Alexandria ALEX

Alex-ID: agm006308484 · 空间群: P-1 (#2)

基础信息

化学式
Ga2B2H7
Alex-ID
agm006308484
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
150.02
ų
晶胞参数 a
4.7727
Å
晶胞参数 b
8.5524
Å
晶胞参数 c
4.6852
Å
α 角
88.89
°
β 角
120.07
°
γ 角
112.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ga2B2H7
Ga
2.00 · 18.2%
B
2.00 · 18.2%
H
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.1410
eV/atom
形成能
0.0275
eV/atom
校正后总能量
-41.7892
eV
原始总能量
-41.7892
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
1.5255
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C7_962_spg8

分解产物

Ga(BH)6 BH9 Ga

计算时间

2024-02-21 20:27:35

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: agm006308484).

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 agm006308484
data_agm006308484
_cell_length_a     4.77272
_cell_length_b     8.55238
_cell_length_c     4.68519
_cell_angle_alpha  88.89497
_cell_angle_beta   120.07355
_cell_angle_gamma  112.00125
_cell_volume       150.02470
_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
  Ga1 Ga 0.60618 0.02956 0.80287 1.00000
  Ga2 Ga 0.39382 0.97044 0.19713 1.00000
  B1 B 0.61660 0.51653 0.21985 1.00000
  B2 B 0.38340 0.48347 0.78015 1.00000
  H1 H 0.36839 0.60490 0.65192 1.00000
  H2 H 0.24538 0.34117 0.61714 1.00000
  H3 H 0.63161 0.39510 0.34808 1.00000
  H4 H 0.75462 0.65883 0.38286 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  H6 H 0.27799 0.47883 0.99340 1.00000
  H7 H 0.72201 0.52117 0.00660 1.00000
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