导航

HEAS Data Platform · 材料科学计算数据库

PmH4Rh

Alexandria ALEX

Alex-ID: agm005772129 · 空间群: Cmcm (#63)

基础信息

化学式
PmH4Rh
Alex-ID
agm005772129
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
115.77
ų
晶胞参数 a
3.8241
Å
晶胞参数 b
4.9857
Å
晶胞参数 c
6.3658
Å
α 角
90.00
°
β 角
107.48
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PmH4Rh
Pm
2.00 · 16.7%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.6079
eV/atom
校正后总能量
-57.4170
eV
原始总能量
-57.4170
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0668
eV
费米能级态密度
3.8884
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_9_spg63

分解产物

PmH4Rh

计算时间

2023-07-10 00:32:55.736304

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: agm005772129).

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 agm005772129
data_agm005772129
_cell_length_a     3.82415
_cell_length_b     4.98569
_cell_length_c     6.36579
_cell_angle_alpha  90.00000
_cell_angle_beta   107.47980
_cell_angle_gamma  90.00000
_cell_volume       115.76565
_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
  Pm1 Pm 0.36618 0.75000 0.73235 1.00000
  Pm2 Pm 0.63382 0.25000 0.26765 1.00000
  H1 H 0.19524 0.49127 0.39048 1.00000
  H2 H 0.80476 0.50873 0.60952 1.00000
  H3 H 0.19524 0.00873 0.39048 1.00000
  H4 H 0.80476 0.99127 0.60952 1.00000
  H5 H 0.59518 0.75000 0.19036 1.00000
  H6 H 0.40482 0.25000 0.80964 1.00000
  H7 H 0.00000 0.50000 0.00000 1.00000
  H8 H 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.10057 0.75000 0.20114 1.00000
  Rh2 Rh 0.89943 0.25000 0.79886 1.00000
获取直接链接