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GaH7Pb2

Alexandria ALEX

Alex-ID: agm006201078 · 空间群: P1 (#1)

基础信息

化学式
GaH7Pb2
Alex-ID
agm006201078
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
178.76
ų
晶胞参数 a
4.7841
Å
晶胞参数 b
6.9205
Å
晶胞参数 c
8.1945
Å
α 角
125.21
°
β 角
53.75
°
γ 角
109.43
°

组成

元素组成(原子分数)
组成信息
化学式
GaH7Pb2
Pb
2.00 · 20.0%
H
7.00 · 70.0%
Ga
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.2125
eV/atom
形成能
0.1717
eV/atom
校正后总能量
-31.4074
eV
原始总能量
-31.4074
eV

电子结构

间接带隙
1.5389
eV
直接带隙
1.8889
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_977_spg8

分解产物

H6Pb Ga Pb

计算时间

2023-11-18 22:41:46

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: agm006201078).

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 agm006201078
data_agm006201078
_cell_length_a     4.78411
_cell_length_b     6.92054
_cell_length_c     8.19450
_cell_angle_alpha  125.20592
_cell_angle_beta   53.74836
_cell_angle_gamma  109.43323
_cell_volume       178.75675
_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
  Pb1 Pb 0.51728 0.00551 0.66715 1.00000
  Pb2 Pb 0.64898 0.89952 0.09956 1.00000
  H1 H 0.86854 0.66569 0.35148 1.00000
  H2 H 0.11986 0.83539 0.64964 1.00000
  H3 H 0.23059 0.34915 0.91295 1.00000
  H4 H 0.13203 0.97139 0.01496 1.00000
  H5 H 0.57374 0.06360 0.42181 1.00000
  H6 H 0.57856 0.26139 0.18572 1.00000
  H7 H 0.71676 0.54854 0.03910 1.00000
  Ga1 Ga 0.84605 0.45720 0.12578 1.00000
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