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Al2BH7

Alexandria ALEX

Alex-ID: agm006197992 · 空间群: P1 (#1)

基础信息

化学式
Al2BH7
Alex-ID
agm006197992
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
109.47
ų
晶胞参数 a
6.3439
Å
晶胞参数 b
4.8691
Å
晶胞参数 c
4.5097
Å
α 角
113.51
°
β 角
67.94
°
γ 角
118.26
°

组成

元素组成(原子分数)
组成信息
化学式
Al2BH7
H
7.00 · 70.0%
B
1.00 · 10.0%
Al
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0682
eV/atom
形成能
-0.0831
eV/atom
校正后总能量
-37.6781
eV
原始总能量
-37.6781
eV

电子结构

间接带隙
2.3769
eV
直接带隙
2.4190
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_820_spg8

分解产物

Al(BH4)3 Al AlH3

计算时间

2023-10-18 05:34:09

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: agm006197992).

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 agm006197992
data_agm006197992
_cell_length_a     6.34389
_cell_length_b     4.86912
_cell_length_c     4.50969
_cell_angle_alpha  113.50573
_cell_angle_beta   67.93990
_cell_angle_gamma  118.26190
_cell_volume       109.46598
_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 0.26164 0.49887 0.43057 1.00000
  H2 H 0.80596 0.56706 0.82612 1.00000
  H3 H 0.98608 0.61547 0.13232 1.00000
  H4 H 0.34183 0.11459 0.85689 1.00000
  H5 H 0.64133 0.91093 0.36225 1.00000
  H6 H 0.82108 0.17088 0.83219 1.00000
  H7 H 0.62560 0.38314 0.23857 1.00000
  B1 B 0.81295 0.43305 0.00589 1.00000
  Al1 Al 0.44580 0.81358 0.71537 1.00000
  Al2 Al 0.49010 0.54981 0.06797 1.00000
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