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Be4InH8

Alexandria ALEX

Alex-ID: agm098466910 · 空间群: P1 (#1)

基础信息

化学式
Be4InH8
Alex-ID
agm098466910
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
164.49
ų
晶胞参数 a
4.1863
Å
晶胞参数 b
4.1827
Å
晶胞参数 c
10.7744
Å
α 角
91.04
°
β 角
89.39
°
γ 角
119.30
°

组成

元素组成(原子分数)
组成信息
化学式
Be4InH8
Be
4.00 · 30.8%
In
1.00 · 7.7%
H
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.2874
eV/atom
形成能
0.1421
eV/atom
校正后总能量
-41.7455
eV
原始总能量
-41.7455
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
1.2739
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_895_spg1

分解产物

In BeH2

计算时间

2025-04-29 23:49:55

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: agm098466910).

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 agm098466910
data_agm098466910
_cell_length_a     4.18631
_cell_length_b     4.18266
_cell_length_c     10.77445
_cell_angle_alpha  91.04218
_cell_angle_beta   89.38981
_cell_angle_gamma  119.30129
_cell_volume       164.49469
_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 0.70417 0.75036 0.04867 1.00000
  Be2 Be 0.70436 0.24974 0.02424 1.00000
  Be3 Be 0.20393 0.25235 0.09405 1.00000
  Be4 Be 0.20403 0.74936 0.02402 1.00000
  In1 In 0.20572 0.24319 0.85568 1.00000
  H1 H 0.55625 0.98528 0.47069 1.00000
  H2 H 0.92749 0.70231 0.64886 1.00000
  H3 H 0.86983 0.57771 0.32476 1.00000
  H4 H 0.29939 0.35574 0.22919 1.00000
  H5 H 0.81693 0.50365 0.62866 1.00000
  H6 H 0.51645 0.87344 0.52820 1.00000
  H7 H 0.10256 0.15739 0.22873 1.00000
  H8 H 0.88888 0.59947 0.39426 1.00000
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