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Ho6RuO12

Alexandria ALEX

Alex-ID: agm006089620 · 空间群: R-3 (#148)

基础信息

化学式
Ho6RuO12
Alex-ID
agm006089620
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
256.75
ų
晶胞参数 a
6.4375
Å
晶胞参数 b
6.4375
Å
晶胞参数 c
6.4375
Å
α 角
98.60
°
β 角
98.60
°
γ 角
98.60
°

组成

元素组成(原子分数)
组成信息
化学式
Ho6RuO12
Ho
6.00 · 31.6%
Ru
1.00 · 5.3%
O
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0005
eV/atom
形成能
-3.4718
eV/atom
校正后总能量
-162.2094
eV
原始总能量
-153.7819
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
9.0212
总磁矩
1.9926
μB

其他信息

原型 ID

AB6C12_2_spg148

分解产物

Ho5(RuO6)2 Ho2O3 HoO2

计算时间

2023-08-26 04:28:16.257076

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: agm006089620).

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 agm006089620
data_agm006089620
_cell_length_a     6.43748
_cell_length_b     6.43748
_cell_length_c     6.43748
_cell_angle_alpha  98.59904
_cell_angle_beta   98.59904
_cell_angle_gamma  98.59903
_cell_volume       256.75007
_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 0.68617 0.85643 0.38843 1.00000
  Ho2 Ho 0.61157 0.31383 0.14357 1.00000
  Ho3 Ho 0.14357 0.61157 0.31383 1.00000
  Ho4 Ho 0.31383 0.14357 0.61157 1.00000
  Ho5 Ho 0.38843 0.68617 0.85643 1.00000
  Ho6 Ho 0.85643 0.38843 0.68617 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  O1 O 0.82246 0.56647 0.40951 1.00000
  O2 O 0.40951 0.82246 0.56647 1.00000
  O3 O 0.56647 0.40951 0.82246 1.00000
  O4 O 0.17754 0.43353 0.59049 1.00000
  O5 O 0.59049 0.17754 0.43353 1.00000
  O6 O 0.43353 0.59049 0.17754 1.00000
  O7 O 0.07355 0.96411 0.29886 1.00000
  O8 O 0.03589 0.70114 0.92645 1.00000
  O9 O 0.70114 0.92645 0.03589 1.00000
  O10 O 0.92645 0.03589 0.70114 1.00000
  O11 O 0.96411 0.29886 0.07355 1.00000
  O12 O 0.29886 0.07355 0.96411 1.00000
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