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Ho3InOs

Alexandria ALEX

Alex-ID: agm005802997 · 空间群: Fmmm (#69)

基础信息

化学式
Ho3InOs
Alex-ID
agm005802997
元素数
3
位点数
10
空间群
Fmmm (#69)
晶系
orthorhombic
体积
253.68
ų
晶胞参数 a
5.7899
Å
晶胞参数 b
5.7899
Å
晶胞参数 c
8.7564
Å
α 角
102.14
°
β 角
102.13
°
γ 角
111.35
°

组成

元素组成(原子分数)
组成信息
化学式
Ho3InOs
Ho
6.00 · 60.0%
In
2.00 · 20.0%
Os
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0074
eV/atom
形成能
-0.3542
eV/atom
校正后总能量
-59.0122
eV
原始总能量
-59.0122
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0324
eV
费米能级态密度
5.8954
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_6628_spg12

分解产物

Ho3In2Os Ho4InOs HoOs2

计算时间

2023-07-07 18:04:50.874726

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: agm005802997).

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 agm005802997
data_agm005802997
_cell_length_a     5.78993
_cell_length_b     5.78993
_cell_length_c     8.75639
_cell_angle_alpha  102.14070
_cell_angle_beta   102.13298
_cell_angle_gamma  111.35010
_cell_volume       253.68306
_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 0.29896 0.79892 0.09787 1.00000
  Ho2 Ho 0.70104 0.20108 0.90213 1.00000
  Ho3 Ho 0.07864 0.19752 0.27615 1.00000
  Ho4 Ho 0.92136 0.80248 0.72385 1.00000
  Ho5 Ho 0.69754 0.57871 0.27624 1.00000
  Ho6 Ho 0.30246 0.42129 0.72376 1.00000
  In1 In 0.71042 0.21042 0.50000 1.00000
  In2 In 0.28958 0.78958 0.50000 1.00000
  Os1 Os 0.25006 0.25006 0.00000 1.00000
  Os2 Os 0.74994 0.74994 0.00000 1.00000
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