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Pr2H5Rh2

Alexandria ALEX

Alex-ID: agm003314031 · 空间群: Imma (#74)

基础信息

化学式
Pr2H5Rh2
Alex-ID
agm003314031
元素数
3
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
208.92
ų
晶胞参数 a
5.2700
Å
晶胞参数 b
5.2840
Å
晶胞参数 c
8.3875
Å
α 角
108.45
°
β 角
108.41
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2H5Rh2
Pr
4.00 · 22.2%
H
10.00 · 55.6%
Rh
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0326
eV/atom
形成能
-0.6186
eV/atom
校正后总能量
-92.0737
eV
原始总能量
-92.0737
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
6.6045
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_23_spg74

分解产物

PrH3Rh PrRh2 Pr2H6Rh

计算时间

2022-01-19 22:38:42.615336

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: agm003314031).

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 agm003314031
data_agm003314031
_cell_length_a     5.27002
_cell_length_b     5.28400
_cell_length_c     8.38752
_cell_angle_alpha  108.45121
_cell_angle_beta   108.40754
_cell_angle_gamma  90.00421
_cell_volume       208.92086
_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
  Pr1 Pr 0.12985 0.63893 0.25860 1.00000
  Pr2 Pr 0.87015 0.38022 0.74140 1.00000
  Pr3 Pr 0.62847 0.13867 0.25839 1.00000
  Pr4 Pr 0.37154 0.88048 0.74161 1.00000
  H1 H 0.25168 0.76107 0.00338 1.00000
  H2 H 0.74830 0.75768 0.99659 1.00000
  H3 H 0.25170 0.26114 0.00341 1.00000
  H4 H 0.74832 0.25775 0.99662 1.00000
  H5 H 0.13605 0.13648 0.25393 1.00000
  H6 H 0.86395 0.88270 0.74607 1.00000
  H7 H 0.61768 0.63644 0.25384 1.00000
  H8 H 0.38232 0.38274 0.74616 1.00000
  H9 H 0.99993 0.50974 0.50000 1.00000
  H10 H 0.00007 0.00975 0.50000 1.00000
  Rh1 Rh 1.00000 0.00939 1.00000 1.00000
  Rh2 Rh 0.50000 0.50939 1.00000 1.00000
  Rh3 Rh 0.26510 0.25975 0.50011 1.00000
  Rh4 Rh 0.73490 0.75970 0.49989 1.00000
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