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GaH5(NF)2

Alexandria ALEX

Alex-ID: agm005228522 · 空间群: C2/m (#12)

基础信息

化学式
GaH5(NF)2
Alex-ID
agm005228522
元素数
4
位点数
20
空间群
C2/m (#12)
晶系
monoclinic
体积
169.17
ų
晶胞参数 a
6.4621
Å
晶胞参数 b
6.4621
Å
晶胞参数 c
4.9795
Å
α 角
87.08
°
β 角
87.08
°
γ 角
54.58
°

组成

元素组成(原子分数)
组成信息
化学式
GaH5(NF)2
Ga
2.00 · 10.0%
H
10.00 · 50.0%
N
4.00 · 20.0%
F
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1051
eV/atom
形成能
-1.1889
eV/atom
校正后总能量
-99.7265
eV
原始总能量
-99.7265
eV

电子结构

间接带隙
2.7388
eV
直接带隙
2.7537
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_35_spg12

分解产物

GaH6N2F3 GaH9(NF)3 GaN

计算时间

2023-05-08 01:40:17.951551

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: agm005228522).

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 agm005228522
data_agm005228522
_cell_length_a     6.46206
_cell_length_b     6.46206
_cell_length_c     4.97951
_cell_angle_alpha  87.07907
_cell_angle_beta   87.07907
_cell_angle_gamma  54.58024
_cell_volume       169.17348
_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
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  H1 H 0.10773 0.10773 0.42833 1.00000
  H2 H 0.33094 0.03804 0.20222 1.00000
  H3 H 0.03804 0.33094 0.20222 1.00000
  H4 H 0.63355 0.63355 0.08648 1.00000
  H5 H 0.71732 0.71732 0.36102 1.00000
  H6 H 0.28268 0.28268 0.63898 1.00000
  H7 H 0.36645 0.36645 0.91352 1.00000
  H8 H 0.96196 0.66906 0.79778 1.00000
  H9 H 0.66906 0.96196 0.79778 1.00000
  H10 H 0.89227 0.89227 0.57167 1.00000
  N1 N 0.63670 0.63670 0.28952 1.00000
  N2 N 0.13749 0.13749 0.22983 1.00000
  N3 N 0.86251 0.86251 0.77017 1.00000
  N4 N 0.36330 0.36330 0.71048 1.00000
  F1 F 0.83636 0.30950 0.75977 1.00000
  F2 F 0.30950 0.83636 0.75977 1.00000
  F3 F 0.69050 0.16364 0.24023 1.00000
  F4 F 0.16364 0.69050 0.24023 1.00000
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