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GaNi2H8Pb

Alexandria ALEX

Alex-ID: agm007616162 · 空间群: P-1 (#2)

基础信息

化学式
GaNi2H8Pb
Alex-ID
agm007616162
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
134.58
ų
晶胞参数 a
4.5556
Å
晶胞参数 b
4.7656
Å
晶胞参数 c
6.2359
Å
α 角
94.79
°
β 角
91.46
°
γ 角
93.63
°

组成

元素组成(原子分数)
组成信息
化学式
GaNi2H8Pb
Ga
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%
Pb
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.2676
eV/atom
形成能
0.1341
eV/atom
校正后总能量
-42.6145
eV
原始总能量
-42.6145
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.2516
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_609_spg2

分解产物

Ga3Ni2 H2 GaNi3H H6Pb

计算时间

2025-05-27 08:38:48

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: agm007616162).

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 agm007616162
data_agm007616162
_cell_length_a     4.55559
_cell_length_b     4.76564
_cell_length_c     6.23589
_cell_angle_alpha  94.78861
_cell_angle_beta   91.45517
_cell_angle_gamma  93.63417
_cell_volume       134.57500
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.58774 0.19353 0.88173 1.00000
  Ni2 Ni 0.41226 0.80647 0.11827 1.00000
  H1 H 0.46865 0.23468 0.64994 1.00000
  H2 H 0.42000 0.49964 0.95115 1.00000
  H3 H 0.53135 0.76532 0.35006 1.00000
  H4 H 0.90638 0.31791 0.85018 1.00000
  H5 H 0.09362 0.68209 0.14982 1.00000
  H6 H 0.39607 0.89751 0.86131 1.00000
  H7 H 0.60393 0.10249 0.13869 1.00000
  H8 H 0.58000 0.50036 0.04885 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
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