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AsH6N

Alexandria ALEX

Alex-ID: agm076202571 · 空间群: P1 (#1)

基础信息

化学式
AsH6N
Alex-ID
agm076202571
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
92.50
ų
晶胞参数 a
7.6496
Å
晶胞参数 b
4.4088
Å
晶胞参数 c
4.5561
Å
α 角
39.75
°
β 角
70.42
°
γ 角
73.71
°

组成

元素组成(原子分数)
组成信息
化学式
AsH6N
As
1.00 · 12.5%
H
6.00 · 75.0%
N
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.2449
eV/atom
形成能
-0.0766
eV/atom
校正后总能量
-32.6531
eV
原始总能量
-32.6531
eV

电子结构

间接带隙
1.1279
eV
直接带隙
1.1882
eV
费米能级态密度
-0.0031
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_743_spg2

分解产物

AsH H9N H3N

计算时间

2025-06-13 14:47:01

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: agm076202571).

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 agm076202571
data_agm076202571
_cell_length_a     7.64959
_cell_length_b     4.40877
_cell_length_c     4.55609
_cell_angle_alpha  39.74659
_cell_angle_beta   70.41543
_cell_angle_gamma  73.71056
_cell_volume       92.49643
_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
  As1 As 0.34054 0.53528 0.47060 1.00000
  H1 H 0.70548 0.27287 0.84859 1.00000
  H2 H 0.06419 0.97743 0.04066 1.00000
  H3 H 0.22200 0.79325 0.82604 1.00000
  H4 H 0.95508 0.02850 0.48471 1.00000
  H5 H 0.86320 0.13568 0.40457 1.00000
  H6 H 0.64681 0.32675 0.97572 1.00000
  N1 N 0.20271 0.93024 0.94912 1.00000
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