Ge(HPd3)2

Alexandria ALEX

Alex-ID: agm005709399 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ge(HPd3)2

Alex-ID

agm005709399

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

121.19

Å³

晶胞参数 a

4.8379

晶胞参数 b

6.3049

晶胞参数 c

5.7392

α 角

133.17

β 角

89.82

γ 角

76.86

组成

元素组成（原子分数）

组成信息

化学式

Ge(HPd3)2

1.00 · 11.1%

2.00 · 22.2%

6.00 · 66.7%

能量与稳定性

凸包上方能量

0.1005

eV/atom

形成能

-0.1728

eV/atom

校正后总能量

-43.8091

原始总能量

-43.8091

电子结构

间接带隙

0.0000

直接带隙

0.0233

费米能级态密度

2.4635

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6_2416_spg2

分解产物

Ge8Pd21 GePd5 HPd

计算时间

2023-07-07 07:40:00.137092

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: agm005709399).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005709399
data_agm005709399
_cell_length_a     4.83791
_cell_length_b     6.30493
_cell_length_c     5.73922
_cell_angle_alpha  133.17227
_cell_angle_beta   89.82138
_cell_angle_gamma  76.86421
_cell_volume       121.19185
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.54050 0.64032 0.44362 1.00000
  H2 H 0.45950 0.35968 0.55638 1.00000
  Pd1 Pd 0.70513 0.65464 0.73147 1.00000
  Pd2 Pd 0.23304 0.56114 0.93314 1.00000
  Pd3 Pd 0.25936 0.95998 0.58927 1.00000
  Pd4 Pd 0.76696 0.43886 0.06686 1.00000
  Pd5 Pd 0.29487 0.34536 0.26853 1.00000
  Pd6 Pd 0.74064 0.04002 0.41073 1.00000

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