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GaHPb

Alexandria ALEX

Alex-ID: agm003072829 · 空间群: P1 (#1)

基础信息

化学式
GaHPb
Alex-ID
agm003072829
元素数
3
位点数
6
空间群
P1 (#1)
晶系
triclinic
体积
133.45
ų
晶胞参数 a
6.5630
Å
晶胞参数 b
6.5804
Å
晶胞参数 c
3.2973
Å
α 角
75.03
°
β 角
75.96
°
γ 角
87.08
°

组成

元素组成(原子分数)
组成信息
化学式
GaHPb
Pb
2.00 · 33.3%
H
2.00 · 33.3%
Ga
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1198
eV/atom
形成能
0.1004
eV/atom
校正后总能量
-19.3524
eV
原始总能量
-19.3524
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0297
eV
费米能级态密度
2.6793
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_2143_spg1

分解产物

H6Pb Ga Pb

计算时间

2015-07-04 05:25:10

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: agm003072829).

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 agm003072829
data_agm003072829
_cell_length_a     6.56297
_cell_length_b     6.58042
_cell_length_c     3.29734
_cell_angle_alpha  75.02773
_cell_angle_beta   75.95912
_cell_angle_gamma  87.07880
_cell_volume       133.44757
_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 0.06420 0.07852 0.45104 1.00000
  Pb2 Pb 0.73418 0.40087 0.94827 1.00000
  H1 H 0.29912 0.63074 0.53553 1.00000
  H2 H 0.21431 0.54605 0.62393 1.00000
  Ga1 Ga 0.48660 0.06448 0.73976 1.00000
  Ga2 Ga 0.73501 0.82342 0.24024 1.00000
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