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BeICl

Alexandria ALEX

Alex-ID: agm080310920 · 空间群: P-1 (#2)

基础信息

化学式
BeICl
Alex-ID
agm080310920
元素数
3
位点数
18
空间群
P-1 (#2)
晶系
triclinic
体积
619.53
ų
晶胞参数 a
7.7797
Å
晶胞参数 b
9.8343
Å
晶胞参数 c
9.9950
Å
α 角
113.47
°
β 角
106.00
°
γ 角
103.79
°

组成

元素组成(原子分数)
组成信息
化学式
BeICl
Be
6.00 · 33.3%
I
6.00 · 33.3%
Cl
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0173
eV/atom
形成能
-1.1794
eV/atom
校正后总能量
-60.4096
eV
原始总能量
-60.4096
eV

电子结构

间接带隙
4.7703
eV
直接带隙
4.8416
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_263_spg148

分解产物

BeI2 BeCl2

计算时间

2025-02-04 10:30:17

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: agm080310920).

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 agm080310920
data_agm080310920
_cell_length_a     7.77970
_cell_length_b     9.83427
_cell_length_c     9.99502
_cell_angle_alpha  113.46798
_cell_angle_beta   105.99774
_cell_angle_gamma  103.78571
_cell_volume       619.52838
_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 0.16087 0.60138 0.63096 1.00000
  Be2 Be 0.83913 0.39862 0.36904 1.00000
  Be3 Be 0.47221 0.63483 0.03213 1.00000
  Be4 Be 0.52779 0.36517 0.96787 1.00000
  Be5 Be 0.43863 0.96595 0.59789 1.00000
  Be6 Be 0.56137 0.03405 0.40211 1.00000
  I1 I 0.81915 0.33848 0.10279 1.00000
  I2 I 0.18085 0.66152 0.89721 1.00000
  I3 I 0.27893 0.10340 0.75085 1.00000
  I4 I 0.72107 0.89660 0.24915 1.00000
  I5 I 0.52942 0.25440 0.35732 1.00000
  I6 I 0.47058 0.74560 0.64268 1.00000
  Cl1 Cl 0.29535 0.88803 0.35922 1.00000
  Cl2 Cl 0.70465 0.11197 0.64078 1.00000
  Cl3 Cl 0.06663 0.35869 0.48098 1.00000
  Cl4 Cl 0.93337 0.64131 0.51902 1.00000
  Cl5 Cl 0.59250 0.52410 0.88740 1.00000
  Cl6 Cl 0.40750 0.47590 0.11260 1.00000
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