导航

HEAS Data Platform · 材料科学计算数据库

PrHo(H3Rh)2

Alexandria ALEX

Alex-ID: agm007709274 · 空间群: C2/c (#15)

基础信息

化学式
PrHo(H3Rh)2
Alex-ID
agm007709274
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
216.18
ų
晶胞参数 a
6.0899
Å
晶胞参数 b
6.0899
Å
晶胞参数 c
6.3567
Å
α 角
77.28
°
β 角
77.28
°
γ 角
101.87
°

组成

元素组成(原子分数)
组成信息
化学式
PrHo(H3Rh)2
Pr
2.00 · 10.0%
Ho
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0418
eV/atom
形成能
-0.6353
eV/atom
校正后总能量
-99.7127
eV
原始总能量
-99.7127
eV

电子结构

间接带隙
0.0861
eV
直接带隙
0.0861
eV
费米能级态密度
1.7205
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_120_spg15

分解产物

HoH3Rh PrH3Rh

计算时间

2024-03-05 18:22:29.459070

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: agm007709274).

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 agm007709274
data_agm007709274
_cell_length_a     6.08986
_cell_length_b     6.08986
_cell_length_c     6.35674
_cell_angle_alpha  77.28389
_cell_angle_beta   77.28389
_cell_angle_gamma  101.86625
_cell_volume       216.18132
_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 0.84388 0.15612 0.25000 1.00000
  Pr2 Pr 0.15612 0.84388 0.75000 1.00000
  Ho1 Ho 0.40260 0.59740 0.25000 1.00000
  Ho2 Ho 0.59740 0.40260 0.75000 1.00000
  H1 H 0.43242 0.91844 0.38140 1.00000
  H2 H 0.08156 0.56758 0.11860 1.00000
  H3 H 0.56758 0.08156 0.61860 1.00000
  H4 H 0.91844 0.43242 0.88140 1.00000
  H5 H 0.17502 0.20984 0.46901 1.00000
  H6 H 0.79016 0.82498 0.03099 1.00000
  H7 H 0.82498 0.79016 0.53099 1.00000
  H8 H 0.20984 0.17502 0.96901 1.00000
  H9 H 0.54034 0.32073 0.12102 1.00000
  H10 H 0.67927 0.45966 0.37898 1.00000
  H11 H 0.45966 0.67927 0.87898 1.00000
  H12 H 0.32073 0.54034 0.62102 1.00000
  Rh1 Rh 0.06747 0.32276 0.68398 1.00000
  Rh2 Rh 0.67724 0.93253 0.81602 1.00000
  Rh3 Rh 0.93253 0.67724 0.31602 1.00000
  Rh4 Rh 0.32276 0.06747 0.18398 1.00000
获取直接链接