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GaH7N2

Alexandria ALEX

Alex-ID: agm006201088 · 空间群: P1 (#1)

基础信息

化学式
GaH7N2
Alex-ID
agm006201088
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
91.85
ų
晶胞参数 a
4.6960
Å
晶胞参数 b
3.3347
Å
晶胞参数 c
8.5925
Å
α 角
107.89
°
β 角
75.17
°
γ 角
134.05
°

组成

元素组成(原子分数)
组成信息
化学式
GaH7N2
H
7.00 · 70.0%
Ga
1.00 · 10.0%
N
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1079
eV/atom
形成能
-0.3386
eV/atom
校正后总能量
-44.9986
eV
原始总能量
-44.9986
eV

电子结构

间接带隙
2.7749
eV
直接带隙
3.0185
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_938_spg1

分解产物

H9N H3N Ga

计算时间

2023-11-21 19:28:02

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: agm006201088).

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 agm006201088
data_agm006201088
_cell_length_a     4.69601
_cell_length_b     3.33468
_cell_length_c     8.59249
_cell_angle_alpha  107.89280
_cell_angle_beta   75.17304
_cell_angle_gamma  134.05369
_cell_volume       91.85069
_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
  H1 H 0.55334 0.18838 0.25909 1.00000
  H2 H 0.62624 0.47459 0.59041 1.00000
  H3 H 0.49783 0.29624 0.65627 1.00000
  H4 H 0.07203 0.26949 0.40314 1.00000
  H5 H 0.59749 0.72418 0.19296 1.00000
  H6 H 0.12991 0.26906 0.47684 1.00000
  H7 H 0.89989 0.56515 0.82784 1.00000
  Ga1 Ga 0.12863 0.43641 0.00770 1.00000
  N1 N 0.13797 0.85908 0.90050 1.00000
  N2 N 0.58905 0.97481 0.15342 1.00000
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