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Sr2H2Pd5

Alexandria ALEX

Alex-ID: agm006363418 · 空间群: P1 (#1)

基础信息

化学式
Sr2H2Pd5
Alex-ID
agm006363418
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
172.92
ų
晶胞参数 a
4.7114
Å
晶胞参数 b
4.6981
Å
晶胞参数 c
9.5204
Å
α 角
103.59
°
β 角
91.52
°
γ 角
120.94
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2H2Pd5
Sr
2.00 · 22.2%
H
2.00 · 22.2%
Pd
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1357
eV/atom
形成能
-0.3950
eV/atom
校正后总能量
-39.3780
eV
原始总能量
-39.3780
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0279
eV
费米能级态密度
5.2244
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_331_spg12

分解产物

SrPd3 Sr2Pd7 SrH3Pd

计算时间

2024-02-24 07:03:28

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: agm006363418).

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 agm006363418
data_agm006363418
_cell_length_a     4.71140
_cell_length_b     4.69805
_cell_length_c     9.52040
_cell_angle_alpha  103.59021
_cell_angle_beta   91.52389
_cell_angle_gamma  120.93602
_cell_volume       172.92247
_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
  Sr1 Sr 0.96898 0.23168 0.01562 1.00000
  Sr2 Sr 0.78611 0.93062 0.57462 1.00000
  H1 H 0.65541 0.36696 0.22303 1.00000
  H2 H 0.33761 0.50395 0.68909 1.00000
  Pd1 Pd 0.32702 0.09410 0.30288 1.00000
  Pd2 Pd 0.64657 0.74425 0.25107 1.00000
  Pd3 Pd 0.54999 0.42088 0.80560 1.00000
  Pd4 Pd 0.01957 0.45814 0.34205 1.00000
  Pd5 Pd 0.20873 0.74941 0.79604 1.00000
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