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Al2GaCuH6

Alexandria ALEX

Alex-ID: agm007459787 · 空间群: C2/c (#15)

基础信息

化学式
Al2GaCuH6
Alex-ID
agm007459787
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
212.38
ų
晶胞参数 a
6.7809
Å
晶胞参数 b
6.7809
Å
晶胞参数 c
4.7502
Å
α 角
98.88
°
β 角
98.88
°
γ 角
83.71
°

组成

元素组成(原子分数)
组成信息
化学式
Al2GaCuH6
Al
4.00 · 20.0%
Ga
2.00 · 10.0%
Cu
2.00 · 10.0%
H
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1951
eV/atom
形成能
0.0852
eV/atom
校正后总能量
-66.5342
eV
原始总能量
-66.5342
eV

电子结构

间接带隙
0.5944
eV
直接带隙
0.7350
eV
费米能级态密度
-0.1040
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_2484_spg63

分解产物

Al4Cu9 AlH9 AlH3 Ga2Cu

计算时间

2024-02-08 19:45:03

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: agm007459787).

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 agm007459787
data_agm007459787
_cell_length_a     6.78093
_cell_length_b     6.78093
_cell_length_c     4.75017
_cell_angle_alpha  98.88462
_cell_angle_beta   98.88462
_cell_angle_gamma  83.70619
_cell_volume       212.38269
_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
  Al1 Al 0.91158 0.67335 0.41973 1.00000
  Al2 Al 0.32665 0.08842 0.08027 1.00000
  Al3 Al 0.08842 0.32665 0.58027 1.00000
  Al4 Al 0.67335 0.91158 0.91973 1.00000
  Ga1 Ga 0.28149 0.71851 0.75000 1.00000
  Ga2 Ga 0.71851 0.28149 0.25000 1.00000
  Cu1 Cu 0.81693 0.18307 0.75000 1.00000
  Cu2 Cu 0.18307 0.81693 0.25000 1.00000
  H1 H 0.43602 0.03121 0.76771 1.00000
  H2 H 0.96879 0.56398 0.73229 1.00000
  H3 H 0.56398 0.96879 0.23229 1.00000
  H4 H 0.03121 0.43602 0.26771 1.00000
  H5 H 0.81138 0.90621 0.62497 1.00000
  H6 H 0.09379 0.18862 0.87503 1.00000
  H7 H 0.18862 0.09379 0.37503 1.00000
  H8 H 0.90621 0.81138 0.12497 1.00000
  H9 H 0.56071 0.69566 0.80050 1.00000
  H10 H 0.30434 0.43929 0.69950 1.00000
  H11 H 0.43929 0.30434 0.19950 1.00000
  H12 H 0.69566 0.56071 0.30050 1.00000
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