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H5(PdSe)2

Alexandria ALEX

Alex-ID: agm007284766 · 空间群: C2/m (#12)

基础信息

化学式
H5(PdSe)2
Alex-ID
agm007284766
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
111.59
ų
晶胞参数 a
2.8274
Å
晶胞参数 b
6.5853
Å
晶胞参数 c
7.4509
Å
α 角
124.26
°
β 角
100.99
°
γ 角
77.69
°

组成

元素组成(原子分数)
组成信息
化学式
H5(PdSe)2
H
5.00 · 55.6%
Pd
2.00 · 22.2%
Se
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1606
eV/atom
形成能
0.0021
eV/atom
校正后总能量
-33.5468
eV
原始总能量
-33.5468
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
1.0071
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_2320_spg12

分解产物

H4Pd H3Se PdSe

计算时间

2025-05-27 17:42:59

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: agm007284766).

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 agm007284766
data_agm007284766
_cell_length_a     2.82742
_cell_length_b     6.58530
_cell_length_c     7.45094
_cell_angle_alpha  124.26253
_cell_angle_beta   100.98540
_cell_angle_gamma  77.69172
_cell_volume       111.59359
_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
  H1 H 0.56897 0.03720 0.17491 1.00000
  H2 H 0.43103 0.96280 0.82509 1.00000
  H3 H 0.85461 0.84024 0.54966 1.00000
  H4 H 0.14539 0.15976 0.45034 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.85610 0.11609 0.82725 1.00000
  Pd2 Pd 0.14390 0.88391 0.17275 1.00000
  Se1 Se 0.83316 0.61939 0.28729 1.00000
  Se2 Se 0.16684 0.38061 0.71271 1.00000
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