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Hf2GaH7

Alexandria ALEX

Alex-ID: agm006201097 · 空间群: P1 (#1)

基础信息

化学式
Hf2GaH7
Alex-ID
agm006201097
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
91.93
ų
晶胞参数 a
3.9846
Å
晶胞参数 b
5.5451
Å
晶胞参数 c
4.9241
Å
α 角
111.23
°
β 角
70.69
°
γ 角
111.38
°

组成

元素组成(原子分数)
组成信息
化学式
Hf2GaH7
H
7.00 · 70.0%
Hf
2.00 · 20.0%
Ga
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1665
eV/atom
形成能
-0.2242
eV/atom
校正后总能量
-47.8564
eV
原始总能量
-47.8564
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2892
eV
费米能级态密度
0.7212
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_875_spg8

分解产物

HfGa3 Hf4H15 Ga

计算时间

2023-11-18 17:04:55

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: agm006201097).

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 agm006201097
data_agm006201097
_cell_length_a     3.98455
_cell_length_b     5.54506
_cell_length_c     4.92408
_cell_angle_alpha  111.22714
_cell_angle_beta   70.69026
_cell_angle_gamma  111.38036
_cell_volume       91.92768
_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 0.21368 0.76482 0.92105 1.00000
  H2 H 0.89056 0.98723 0.78390 1.00000
  H3 H 0.28593 0.42530 0.86537 1.00000
  H4 H 0.02503 0.12097 0.22090 1.00000
  H5 H 0.52436 0.85351 0.49284 1.00000
  H6 H 0.49194 0.10746 0.23194 1.00000
  H7 H 0.82518 0.43834 0.69796 1.00000
  Hf1 Hf 0.42441 0.12698 0.86517 1.00000
  Hf2 Hf 0.64213 0.75890 0.07260 1.00000
  Ga1 Ga 0.90918 0.47388 0.31643 1.00000
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