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Be2GaI6

Alexandria ALEX

Alex-ID: agm097870545 · 空间群: P1 (#1)

基础信息

化学式
Be2GaI6
Alex-ID
agm097870545
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
512.77
ų
晶胞参数 a
4.8432
Å
晶胞参数 b
7.4940
Å
晶胞参数 c
14.3913
Å
α 角
90.13
°
β 角
86.55
°
γ 角
79.60
°

组成

元素组成(原子分数)
组成信息
化学式
Be2GaI6
Be
2.00 · 22.2%
Ga
1.00 · 11.1%
I
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.2446
eV/atom
形成能
-0.2846
eV/atom
校正后总能量
-22.3439
eV
原始总能量
-22.3439
eV

电子结构

间接带隙
0.4523
eV
直接带隙
0.8354
eV
费米能级态密度
0.1239
总磁矩
1.0055
μB

其他信息

原型 ID

AB2C6_6267_spg1

分解产物

GaI2 BeI2

计算时间

2025-04-08 12:23:09

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: agm097870545).

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 agm097870545
data_agm097870545
_cell_length_a     4.84318
_cell_length_b     7.49403
_cell_length_c     14.39125
_cell_angle_alpha  90.12958
_cell_angle_beta   86.54924
_cell_angle_gamma  79.60182
_cell_volume       512.77385
_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 0.24110 0.18598 0.82221 1.00000
  Be2 Be 0.78630 0.18569 0.82231 1.00000
  Ga1 Ga 0.59706 0.62341 0.29972 1.00000
  I1 I 0.44213 0.37975 0.92118 1.00000
  I2 I 0.49068 0.46357 0.44562 1.00000
  I3 I 0.37630 0.94446 0.27439 1.00000
  I4 I 0.59349 0.92279 0.78766 1.00000
  I5 I 0.97570 0.46535 0.18447 1.00000
  I6 I 0.99724 0.32900 0.69244 1.00000
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