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Be2BH

Alexandria ALEX

Alex-ID: agm002073545 · 空间群: P1 (#1)

基础信息

化学式
Be2BH
Alex-ID
agm002073545
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
60.68
ų
晶胞参数 a
3.4814
Å
晶胞参数 b
3.8245
Å
晶胞参数 c
5.1058
Å
α 角
111.49
°
β 角
98.13
°
γ 角
100.13
°

组成

元素组成(原子分数)
组成信息
化学式
Be2BH
Be
4.00 · 50.0%
B
2.00 · 25.0%
H
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.2207
eV/atom
形成能
0.1132
eV/atom
校正后总能量
-33.8337
eV
原始总能量
-33.8337
eV

电子结构

间接带隙
0.0000
eV
直接带隙
1.2245
eV
费米能级态密度
0.5944
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_5201_spg1

分解产物

BeB2 Be(BH4)2 Be

计算时间

2021-11-09 02:14:59.424605

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: agm002073545).

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 agm002073545
data_agm002073545
_cell_length_a     3.48140
_cell_length_b     3.82452
_cell_length_c     5.10581
_cell_angle_alpha  111.48818
_cell_angle_beta   98.12813
_cell_angle_gamma  100.12815
_cell_volume       60.67916
_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
  Be1 Be 0.21684 0.81426 0.28862 1.00000
  Be2 Be 0.37203 0.37742 0.58131 1.00000
  Be3 Be 0.94897 0.69610 0.61172 1.00000
  Be4 Be 0.79909 0.12324 0.09372 1.00000
  B1 B 0.78742 0.10363 0.45576 1.00000
  B2 B 0.53144 0.93473 0.67909 1.00000
  H1 H 0.11381 0.43133 0.08288 1.00000
  H2 H 0.47150 0.21134 0.88021 1.00000
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