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GeHPd4

Alexandria ALEX

Alex-ID: agm003733253 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
GeHPd4
Alex-ID
agm003733253
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
164.11
ų
晶胞参数 a
5.4299
Å
晶胞参数 b
5.6090
Å
晶胞参数 c
6.2418
Å
α 角
104.84
°
β 角
115.78
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
GeHPd4
Ge
2.00 · 16.7%
H
2.00 · 16.7%
Pd
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0629
eV/atom
形成能
-0.2819
eV/atom
校正后总能量
-60.6402
eV
原始总能量
-60.6402
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
4.8080
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_828_spg15

分解产物

Ge8Pd21 GePd5 HPd

计算时间

2022-04-18 13:45:59.440242

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: agm003733253).

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 agm003733253
data_agm003733253
_cell_length_a     5.42986
_cell_length_b     5.60899
_cell_length_c     6.24179
_cell_angle_alpha  104.83931
_cell_angle_beta   115.78272
_cell_angle_gamma  90.00000
_cell_volume       164.10586
_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
  Ge1 Ge 0.19337 0.75000 0.00000 1.00000
  Ge2 Ge 0.80663 0.25000 1.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.23463 0.13567 0.32719 1.00000
  Pd2 Pd 0.09255 0.63567 0.32719 1.00000
  Pd3 Pd 0.68963 0.96580 0.22252 1.00000
  Pd4 Pd 0.53289 0.46580 0.22252 1.00000
  Pd5 Pd 0.31037 0.03420 0.77748 1.00000
  Pd6 Pd 0.46711 0.53420 0.77748 1.00000
  Pd7 Pd 0.76537 0.86433 0.67281 1.00000
  Pd8 Pd 0.90745 0.36433 0.67281 1.00000
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