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BeI2

Alexandria ALEX

Alex-ID: agm071320123 · 空间群: P1 (#1)

基础信息

化学式
BeI2
Alex-ID
agm071320123
元素数
2
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
500.82
ų
晶胞参数 a
3.9392
Å
晶胞参数 b
7.8278
Å
晶胞参数 c
16.7494
Å
α 角
89.96
°
β 角
91.02
°
γ 角
104.11
°

组成

元素组成(原子分数)
组成信息
化学式
BeI2
Be
4.00 · 33.3%
I
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0233
eV/atom
形成能
-0.5411
eV/atom
校正后总能量
-33.7990
eV
原始总能量
-33.7990
eV

电子结构

间接带隙
3.3514
eV
直接带隙
3.3802
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_635_spg70

分解产物

BeI2

计算时间

2024-12-19 22:05:29

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: agm071320123).

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 agm071320123
data_agm071320123
_cell_length_a     3.93922
_cell_length_b     7.82780
_cell_length_c     16.74938
_cell_angle_alpha  89.96009
_cell_angle_beta   91.02023
_cell_angle_gamma  104.10681
_cell_volume       500.81657
_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 0.91868 0.86686 0.92025 1.00000
  Be2 Be 0.84802 0.69262 0.08270 1.00000
  Be3 Be 0.56780 0.13452 0.41665 1.00000
  Be4 Be 0.66490 0.30585 0.58041 1.00000
  I1 I 0.45409 0.95146 0.84147 1.00000
  I2 I 0.31272 0.60754 0.16146 1.00000
  I3 I 0.02197 0.05144 0.33732 1.00000
  I4 I 0.21143 0.38979 0.65968 1.00000
  I5 I 0.77137 0.55585 0.95182 1.00000
  I6 I 0.99601 0.00354 0.05116 1.00000
  I7 I 0.51138 0.99560 0.54661 1.00000
  I8 I 0.72164 0.44493 0.45048 1.00000
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