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HoHf2Re9

Alexandria ALEX

Alex-ID: agm005945786 · 空间群: R-3m (#166)

基础信息

化学式
HoHf2Re9
Alex-ID
agm005945786
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
210.59
ų
晶胞参数 a
5.2712
Å
晶胞参数 b
5.2712
Å
晶胞参数 c
9.2658
Å
α 角
73.47
°
β 角
73.47
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
HoHf2Re9
Ho
1.00 · 8.3%
Hf
2.00 · 16.7%
Re
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.1152
eV/atom
形成能
-0.1719
eV/atom
校正后总能量
-138.5809
eV
原始总能量
-138.5809
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
10.6764
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C9_0_spg166

分解产物

HfRe2 Hf5Re24 HoRe2

计算时间

2023-07-25 18:44:09.504131

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: agm005945786).

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 agm005945786
data_agm005945786
_cell_length_a     5.27120
_cell_length_b     5.27120
_cell_length_c     9.26577
_cell_angle_alpha  73.47435
_cell_angle_beta   73.47435
_cell_angle_gamma  59.99999
_cell_volume       210.59239
_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 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.85680 0.85680 0.42959 1.00000
  Hf2 Hf 0.14320 0.14320 0.57041 1.00000
  Re1 Re 0.66424 0.66424 0.00729 1.00000
  Re2 Re 0.33576 0.33576 0.99271 1.00000
  Re3 Re 0.50000 0.50000 0.50000 1.00000
  Re4 Re 0.40989 0.40989 0.25745 1.00000
  Re5 Re 0.92276 0.40989 0.25745 1.00000
  Re6 Re 0.40989 0.92276 0.25745 1.00000
  Re7 Re 0.59011 0.59011 0.74255 1.00000
  Re8 Re 0.59011 0.07724 0.74255 1.00000
  Re9 Re 0.07724 0.59011 0.74255 1.00000
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