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Ga3H2F7

Alexandria ALEX

Alex-ID: agm101646256 · 空间群: P1 (#1)

基础信息

化学式
Ga3H2F7
Alex-ID
agm101646256
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
157.05
ų
晶胞参数 a
4.9041
Å
晶胞参数 b
5.4774
Å
晶胞参数 c
8.4450
Å
α 角
61.45
°
β 角
60.30
°
γ 角
56.11
°

组成

元素组成(原子分数)
组成信息
化学式
Ga3H2F7
Ga
3.00 · 25.0%
H
2.00 · 16.7%
F
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0894
eV/atom
形成能
-2.2179
eV/atom
校正后总能量
-52.1260
eV
原始总能量
-52.1260
eV

电子结构

间接带隙
1.6264
eV
直接带隙
1.6480
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_823_spg1

分解产物

H9F Ga GaF3

计算时间

2025-05-16 10:03:39

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: agm101646256).

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 agm101646256
data_agm101646256
_cell_length_a     4.90408
_cell_length_b     5.47735
_cell_length_c     8.44503
_cell_angle_alpha  61.45044
_cell_angle_beta   60.30249
_cell_angle_gamma  56.11406
_cell_volume       157.05148
_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 0.91393 0.05850 0.00079 1.00000
  Ga2 Ga 0.94854 0.57936 0.48871 1.00000
  Ga3 Ga 0.51949 0.13164 0.50553 1.00000
  H1 H 0.68005 0.90205 0.85711 1.00000
  H2 H 0.19186 0.18517 0.14647 1.00000
  F1 F 0.74112 0.34690 0.49970 1.00000
  F2 F 0.44662 0.07968 0.17198 1.00000
  F3 F 0.09064 0.69765 0.17609 1.00000
  F4 F 0.92266 0.26627 0.13384 1.00000
  F5 F 0.38694 0.01570 0.82681 1.00000
  F6 F 0.91798 0.82795 0.86914 1.00000
  F7 F 0.74018 0.40914 0.82383 1.00000
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