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H7PdRh2

Alexandria ALEX

Alex-ID: agm003508323 · 空间群: Cmmm (#65)

基础信息

化学式
H7PdRh2
Alex-ID
agm003508323
元素数
3
位点数
10
空间群
Cmmm (#65)
晶系
orthorhombic
体积
75.37
ų
晶胞参数 a
3.2070
Å
晶胞参数 b
5.0440
Å
晶胞参数 c
5.0441
Å
α 角
112.53
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
H7PdRh2
H
7.00 · 70.0%
Pd
1.00 · 10.0%
Rh
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1398
eV/atom
形成能
0.0304
eV/atom
校正后总能量
-42.2701
eV
原始总能量
-42.2700
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
1.7629
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_123_spg65

分解产物

H4Pd HPd H8Rh3

计算时间

2022-03-12 21:04:15.505966

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: agm003508323).

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 agm003508323
data_agm003508323
_cell_length_a     3.20701
_cell_length_b     5.04404
_cell_length_c     5.04405
_cell_angle_alpha  112.52997
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       75.36675
_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 0.00000 0.77494 0.22505 1.00000
  H2 H 0.00000 0.22506 0.77495 1.00000
  H3 H 0.50000 0.07202 0.33575 1.00000
  H4 H 0.50000 0.92798 0.66425 1.00000
  H5 H 0.50000 0.33575 0.07202 1.00000
  H6 H 0.50000 0.66425 0.92798 1.00000
  H7 H 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.70197 0.29803 1.00000
  Rh2 Rh 0.50000 0.29803 0.70197 1.00000
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