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BeAs2H7

Alexandria ALEX

Alex-ID: agm006201811 · 空间群: P1 (#1)

基础信息

化学式
BeAs2H7
Alex-ID
agm006201811
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
123.07
ų
晶胞参数 a
5.6476
Å
晶胞参数 b
3.9203
Å
晶胞参数 c
8.7778
Å
α 角
42.60
°
β 角
106.03
°
γ 角
93.09
°

组成

元素组成(原子分数)
组成信息
化学式
BeAs2H7
Be
1.00 · 10.0%
As
2.00 · 20.0%
H
7.00 · 70.0%

能量与稳定性

凸包上方能量
0.1763
eV/atom
形成能
0.0808
eV/atom
校正后总能量
-34.8953
eV
原始总能量
-34.8953
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
0.3449
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_824_spg1

分解产物

AsH9 AsH BeH2

计算时间

2024-01-02 07:16:17

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: agm006201811).

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 agm006201811
data_agm006201811
_cell_length_a     5.64761
_cell_length_b     3.92035
_cell_length_c     8.77777
_cell_angle_alpha  42.60377
_cell_angle_beta   106.02515
_cell_angle_gamma  93.08540
_cell_volume       123.06728
_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 0.98063 0.00807 0.85084 1.00000
  As1 As 0.05730 0.76112 0.69994 1.00000
  As2 As 0.90359 0.43721 0.21262 1.00000
  H1 H 0.45750 0.60702 0.46937 1.00000
  H2 H 0.38344 0.84609 0.33761 1.00000
  H3 H 0.85201 0.00144 0.24549 1.00000
  H4 H 0.17046 0.55036 0.98045 1.00000
  H5 H 0.62452 0.62181 0.14829 1.00000
  H6 H 0.33756 0.73386 0.72797 1.00000
  H7 H 0.73298 0.93303 0.82742 1.00000
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