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BeCuI

Alexandria ALEX

Alex-ID: agm002036633 · 空间群: P-1 (#2)

基础信息

化学式
BeCuI
Alex-ID
agm002036633
元素数
3
位点数
6
空间群
P-1 (#2)
晶系
triclinic
体积
133.53
ų
晶胞参数 a
3.8093
Å
晶胞参数 b
3.9733
Å
晶胞参数 c
9.4079
Å
α 角
92.03
°
β 角
91.70
°
γ 角
110.07
°

组成

元素组成(原子分数)
组成信息
化学式
BeCuI
I
2.00 · 33.3%
Be
2.00 · 33.3%
Cu
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.3695
eV/atom
形成能
0.0559
eV/atom
校正后总能量
-18.5370
eV
原始总能量
-18.5370
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0403
eV
费米能级态密度
1.2827
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_3656_spg2

分解产物

Be2Cu Cu BeI2

计算时间

2021-09-28 22:27:52

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: agm002036633).

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 agm002036633
data_agm002036633
_cell_length_a     3.80930
_cell_length_b     3.97335
_cell_length_c     9.40791
_cell_angle_alpha  92.03308
_cell_angle_beta   91.69850
_cell_angle_gamma  110.06845
_cell_volume       133.53223
_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
  I1 I 0.24192 0.19826 0.79727 1.00000
  I2 I 0.75808 0.80174 0.20273 1.00000
  Be1 Be 0.61760 0.77496 0.45921 1.00000
  Be2 Be 0.38240 0.22504 0.54079 1.00000
  Cu1 Cu 0.87654 0.34312 0.38964 1.00000
  Cu2 Cu 0.12346 0.65688 0.61036 1.00000
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