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Be8As6Br

Alexandria ALEX

Alex-ID: agm073000718 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Be8As6Br
Alex-ID
agm073000718
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
251.52
ų
晶胞参数 a
6.4554
Å
晶胞参数 b
6.4554
Å
晶胞参数 c
6.4554
Å
α 角
101.11
°
β 角
101.11
°
γ 角
101.11
°

组成

元素组成（原子分数）
组成信息
化学式
Be8As6Br
Be
8.00 · 53.3%
As
6.00 · 40.0%
Br
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.1674
eV/atom
形成能
-0.0575
eV/atom
校正后总能量
-60.2414
eV
原始总能量
-60.2414
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
6.7934
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_3_spg148

分解产物

BeAsBr Be3As2 As

计算时间

2024-10-05 10:42:43.349315

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: agm073000718).

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 agm073000718
data_agm073000718
_cell_length_a     6.45540
_cell_length_b     6.45540
_cell_length_c     6.45540
_cell_angle_alpha  101.11479
_cell_angle_beta   101.11479
_cell_angle_gamma  101.11479
_cell_volume       251.51881
_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 0.25737 0.25737 0.25737 1.00000
  Be2 Be 0.74263 0.74263 0.74263 1.00000
  Be3 Be 0.17760 0.45032 0.59809 1.00000
  Be4 Be 0.59809 0.17760 0.45032 1.00000
  Be5 Be 0.45032 0.59809 0.17760 1.00000
  Be6 Be 0.82240 0.54968 0.40191 1.00000
  Be7 Be 0.40191 0.82240 0.54968 1.00000
  Be8 Be 0.54968 0.40191 0.82240 1.00000
  As1 As 0.57024 0.28197 0.13085 1.00000
  As2 As 0.13085 0.57024 0.28197 1.00000
  As3 As 0.28197 0.13085 0.57024 1.00000
  As4 As 0.42976 0.71803 0.86915 1.00000
  As5 As 0.86915 0.42976 0.71803 1.00000
  As6 As 0.71803 0.86915 0.42976 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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