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HoH4RuRh2

Alexandria ALEX

Alex-ID: agm007489679 · 空间群: C2 (#5)

基础信息

化学式
HoH4RuRh2
Alex-ID
agm007489679
元素数
4
位点数
8
空间群
C2 (#5)
晶系
monoclinic
体积
76.19
ų
晶胞参数 a
5.2581
Å
晶胞参数 b
4.1932
Å
晶胞参数 c
4.1833
Å
α 角
89.93
°
β 角
113.48
°
γ 角
113.53
°

组成

元素组成(原子分数)
组成信息
化学式
HoH4RuRh2
Ho
1.00 · 12.5%
H
4.00 · 50.0%
Ru
1.00 · 12.5%
Rh
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1609
eV/atom
形成能
-0.3116
eV/atom
校正后总能量
-44.0086
eV
原始总能量
-44.0086
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
6.7819
总磁矩
0.0005
μB

其他信息

原型 ID

ABC2D4_707_spg71

分解产物

Ho(H2Rh)3 HoH3Rh Ru RuRh

计算时间

2024-03-21 05:52:59

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: agm007489679).

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 agm007489679
data_agm007489679
_cell_length_a     5.25810
_cell_length_b     4.19321
_cell_length_c     4.18329
_cell_angle_alpha  89.93055
_cell_angle_beta   113.48361
_cell_angle_gamma  113.52558
_cell_volume       76.18504
_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
  Ho1 Ho 0.50041 0.47716 0.52418 1.00000
  H1 H 0.60459 0.03087 0.65262 1.00000
  H2 H 0.94900 0.15121 0.30662 1.00000
  H3 H 0.05140 0.69178 0.84883 1.00000
  H4 H 0.39393 0.34446 0.96932 1.00000
  Ru1 Ru 0.99967 0.21744 0.78281 1.00000
  Rh1 Rh 0.50028 0.97309 0.02781 1.00000
  Rh2 Rh 0.00072 0.72694 0.27486 1.00000
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