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PmH7(RuRh)2

Alexandria ALEX

Alex-ID: agm006487142 · 空间群: Imm2 (#44)

基础信息

化学式
PmH7(RuRh)2
Alex-ID
agm006487142
元素数
4
位点数
12
空间群
Imm2 (#44)
晶系
orthorhombic
体积
108.37
ų
晶胞参数 a
7.4363
Å
晶胞参数 b
7.4363
Å
晶胞参数 c
4.1563
Å
α 角
73.78
°
β 角
73.78
°
γ 角
29.51
°

组成

元素组成(原子分数)
组成信息
化学式
PmH7(RuRh)2
Pm
1.00 · 8.3%
H
7.00 · 58.3%
Ru
2.00 · 16.7%
Rh
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1470
eV/atom
形成能
-0.2014
eV/atom
校正后总能量
-63.0999
eV
原始总能量
-63.0999
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0860
eV
费米能级态密度
6.1710
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_385_spg8

分解产物

PmH5Rh H8Rh3 Ru RuRh

计算时间

2024-02-29 10:40:38.368390

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: agm006487142).

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 agm006487142
data_agm006487142
_cell_length_a     7.43631
_cell_length_b     7.43631
_cell_length_c     4.15626
_cell_angle_alpha  73.78171
_cell_angle_beta   73.78171
_cell_angle_gamma  29.50607
_cell_volume       108.37364
_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 1.00000 1.00000 0.99907 1.00000
  H1 H 0.38925 0.38925 0.06415 1.00000
  H2 H 0.75274 0.75274 0.31077 1.00000
  H3 H 0.10125 0.10125 0.41495 1.00000
  H4 H 0.61073 0.61073 0.84263 1.00000
  H5 H 0.24725 0.24725 0.81527 1.00000
  H6 H 0.89875 0.89875 0.61755 1.00000
  H7 H 0.49999 0.49999 0.31404 1.00000
  Ru1 Ru 0.39290 0.39290 0.63807 1.00000
  Ru2 Ru 0.60711 0.60711 0.42382 1.00000
  Rh1 Rh 0.25448 0.25448 0.27516 1.00000
  Rh2 Rh 0.74553 0.74553 0.78421 1.00000
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