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Ho5Pt4O

Alexandria ALEX

Alex-ID: agm003658876 · 空间群: I4 (#79)

基础信息

化学式
Ho5Pt4O
Alex-ID
agm003658876
元素数
3
位点数
10
空间群
I4 (#79)
晶系
tetragonal
体积
209.43
ų
晶胞参数 a
5.4346
Å
晶胞参数 b
6.7765
Å
晶胞参数 c
6.7765
Å
α 角
80.75
°
β 角
66.36
°
γ 角
66.36
°

组成

元素组成(原子分数)
组成信息
化学式
Ho5Pt4O
Ho
5.00 · 50.0%
Pt
4.00 · 40.0%
O
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1788
eV/atom
形成能
-1.5355
eV/atom
校正后总能量
-67.5581
eV
原始总能量
-66.8558
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
4.8339
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_149_spg79

分解产物

Ho5Pt3 Ho2O3 HoPt

计算时间

2022-04-07 17:46:10.750627

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: agm003658876).

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 agm003658876
data_agm003658876
_cell_length_a     5.43457
_cell_length_b     6.77652
_cell_length_c     6.77652
_cell_angle_alpha  80.74729
_cell_angle_beta   66.36021
_cell_angle_gamma  66.36021
_cell_volume       209.43478
_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 0.87546 0.37313 0.87394 1.00000
  Ho2 Ho 0.24859 0.87394 0.62687 1.00000
  Ho3 Ho 0.74940 0.12606 0.37313 1.00000
  Ho4 Ho 0.12253 0.62687 0.12606 1.00000
  Ho5 Ho 0.47240 0.00000 0.00000 1.00000
  Pt1 Pt 0.42993 0.40715 0.73263 1.00000
  Pt2 Pt 0.83707 0.73263 0.59285 1.00000
  Pt3 Pt 0.16255 0.26737 0.40715 1.00000
  Pt4 Pt 0.56970 0.59285 0.26737 1.00000
  O1 O 0.04267 0.00000 1.00000 1.00000
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