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BeAs2

Alexandria ALEX

Alex-ID: agm005459235 · 空间群: I4/mcm (#140)

基础信息

化学式
BeAs2
Alex-ID
agm005459235
元素数
2
位点数
6
空间群
I4/mcm (#140)
晶系
tetragonal
体积
93.69
ų
晶胞参数 a
4.9847
Å
晶胞参数 b
4.9847
Å
晶胞参数 c
4.9847
Å
α 角
105.33
°
β 角
105.33
°
γ 角
118.11
°

组成

元素组成(原子分数)
组成信息
化学式
BeAs2
Be
2.00 · 33.3%
As
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.4765
eV/atom
形成能
0.3952
eV/atom
校正后总能量
-23.6795
eV
原始总能量
-23.6795
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
2.3856
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_36_spg12

分解产物

Be3As2 As

计算时间

2023-03-18 07:26:35.889363

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: agm005459235).

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 agm005459235
data_agm005459235
_cell_length_a     4.98466
_cell_length_b     4.98466
_cell_length_c     4.98466
_cell_angle_alpha  105.33212
_cell_angle_beta   105.33212
_cell_angle_gamma  118.11045
_cell_volume       93.69433
_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 0.25000 0.25000 0.00000 1.00000
  Be2 Be 0.75000 0.75000 0.00000 1.00000
  As1 As 0.85126 0.35126 0.20251 1.00000
  As2 As 0.14874 0.64874 0.79749 1.00000
  As3 As 0.35126 0.14874 0.50000 1.00000
  As4 As 0.64874 0.85126 0.50000 1.00000
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