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Li3Be3H2

Alexandria ALEX

Alex-ID: agm006347484 · 空间群: P-1 (#2)

基础信息

化学式
Li3Be3H2
Alex-ID
agm006347484
元素数
3
位点数
8
空间群
P-1 (#2)
晶系
triclinic
体积
80.01
ų
晶胞参数 a
2.4654
Å
晶胞参数 b
4.6329
Å
晶胞参数 c
7.2987
Å
α 角
76.14
°
β 角
83.63
°
γ 角
82.73
°

组成

元素组成(原子分数)
组成信息
化学式
Li3Be3H2
Li
3.00 · 37.5%
Be
3.00 · 37.5%
H
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.2475
eV/atom
形成能
0.0077
eV/atom
校正后总能量
-23.3380
eV
原始总能量
-23.3380
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
0.7099
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_163_spg12

分解产物

Li Be LiH

计算时间

2024-01-28 21:56:23.349709

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: agm006347484).

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 agm006347484
data_agm006347484
_cell_length_a     2.46544
_cell_length_b     4.63286
_cell_length_c     7.29871
_cell_angle_alpha  76.13955
_cell_angle_beta   83.62936
_cell_angle_gamma  82.73046
_cell_volume       80.00620
_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
  Li1 Li 0.83987 0.73512 0.61223 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Li3 Li 0.16013 0.26488 0.38777 1.00000
  Be1 Be 0.53062 0.17296 0.76250 1.00000
  Be2 Be 0.46938 0.82704 0.23750 1.00000
  Be3 Be 0.00000 0.00000 0.00000 1.00000
  H1 H 0.62867 0.17911 0.56789 1.00000
  H2 H 0.37133 0.82089 0.43211 1.00000
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