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Pm2Ge2H5

Alexandria ALEX

Alex-ID: agm007281595 · 空间群: Pm (#6)

基础信息

化学式
Pm2Ge2H5
Alex-ID
agm007281595
元素数
3
位点数
9
空间群
Pm (#6)
晶系
monoclinic
体积
118.37
ų
晶胞参数 a
3.8288
Å
晶胞参数 b
5.3243
Å
晶胞参数 c
6.4217
Å
α 角
115.29
°
β 角
90.01
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2Ge2H5
Pm
2.00 · 22.2%
Ge
2.00 · 22.2%
H
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1936
eV/atom
形成能
-0.3880
eV/atom
校正后总能量
-38.4271
eV
原始总能量
-38.4271
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
1.9744
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_448_spg12

分解产物

PmGeH PmH3 Ge

计算时间

2025-05-26 23:46:11

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: agm007281595).

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 agm007281595
data_agm007281595
_cell_length_a     3.82878
_cell_length_b     5.32430
_cell_length_c     6.42173
_cell_angle_alpha  115.28756
_cell_angle_beta   90.00633
_cell_angle_gamma  90.00074
_cell_volume       118.36619
_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
  Pm1 Pm 0.77784 0.14566 0.34038 1.00000
  Pm2 Pm 0.27778 0.85261 0.68669 1.00000
  Ge1 Ge 0.77742 0.37944 0.87153 1.00000
  Ge2 Ge 0.27749 0.63243 0.12075 1.00000
  H1 H 0.27777 0.15903 0.53366 1.00000
  H2 H 0.77797 0.82168 0.47432 1.00000
  H3 H 0.77781 0.56445 0.66571 1.00000
  H4 H 0.27776 0.42986 0.36510 1.00000
  H5 H 0.77816 0.01484 0.94187 1.00000
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