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Ho6ZnOs2

Alexandria ALEX

Alex-ID: agm005805178 · 空间群: Immm (#71)

基础信息

化学式
Ho6ZnOs2
Alex-ID
agm005805178
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
451.66
ų
晶胞参数 a
8.3947
Å
晶胞参数 b
8.3947
Å
晶胞参数 c
8.3947
Å
α 角
103.45
°
β 角
113.03
°
γ 角
112.10
°

组成

元素组成(原子分数)
组成信息
化学式
Ho6ZnOs2
Ho
12.00 · 66.7%
Zn
2.00 · 11.1%
Os
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0502
eV/atom
形成能
-0.2580
eV/atom
校正后总能量
-107.0616
eV
原始总能量
-107.0616
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
17.3756
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_1783_spg71

分解产物

Ho5Os2 Ho3Os Ho6Zn5Os

计算时间

2023-07-10 17:43:28.794700

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: agm005805178).

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 agm005805178
data_agm005805178
_cell_length_a     8.39475
_cell_length_b     8.39475
_cell_length_c     8.39475
_cell_angle_alpha  103.44876
_cell_angle_beta   113.03003
_cell_angle_gamma  112.09917
_cell_volume       451.65503
_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 0.54115 0.72237 0.81878 1.00000
  Ho2 Ho 0.45885 0.27763 0.18122 1.00000
  Ho3 Ho 0.09641 0.27763 0.81878 1.00000
  Ho4 Ho 0.90359 0.72237 0.18122 1.00000
  Ho5 Ho 0.80191 0.75411 0.55602 1.00000
  Ho6 Ho 0.19809 0.24589 0.44398 1.00000
  Ho7 Ho 0.19809 0.75411 0.95220 1.00000
  Ho8 Ho 0.80191 0.24589 0.04780 1.00000
  Ho9 Ho 0.68452 0.35311 0.66859 1.00000
  Ho10 Ho 0.31548 0.64689 0.33141 1.00000
  Ho11 Ho 0.31548 0.98407 0.66859 1.00000
  Ho12 Ho 0.68452 0.01593 0.33141 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.37736 0.87736 1.00000
  Os2 Os 0.50000 0.62264 0.12264 1.00000
  Os3 Os 0.68332 1.00000 0.68332 1.00000
  Os4 Os 0.31668 0.00000 0.31668 1.00000
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