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Ho5Ge2Sb

Alexandria ALEX

Alex-ID: agm005908068 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
Ho5Ge2Sb
Alex-ID
agm005908068
元素数
3
位点数
16
空间群
I4/mcm (#140)
晶系
tetragonal
体积
410.89
ų
晶胞参数 a
7.8631
Å
晶胞参数 b
7.8631
Å
晶胞参数 c
8.6648
Å
α 角
116.98
°
β 角
116.98
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ho5Ge2Sb
Ho
10.00 · 62.5%
Ge
4.00 · 25.0%
Sb
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0455
eV/atom
形成能
-0.7921
eV/atom
校正后总能量
-85.1724
eV
原始总能量
-85.1724
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
19.1821
总磁矩
0.3750
μB

其他信息

原型 ID

AB2C5_62_spg140

分解产物

Ho5Sb3 Ho5Ge3

计算时间

2023-08-25 10:31:17

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: agm005908068).

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 agm005908068
data_agm005908068
_cell_length_a     7.86312
_cell_length_b     7.86312
_cell_length_c     8.66475
_cell_angle_alpha  116.98400
_cell_angle_beta   116.98401
_cell_angle_gamma  90.00000
_cell_volume       410.88707
_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 0.51192 0.70369 0.71561 1.00000
  Ho2 Ho 0.79631 0.98808 0.28439 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ho4 Ho 0.50000 0.50000 0.00000 1.00000
  Ho5 Ho 0.20369 0.01192 0.71561 1.00000
  Ho6 Ho 0.70369 0.20369 0.71561 1.00000
  Ho7 Ho 0.01192 0.51192 0.71561 1.00000
  Ho8 Ho 0.29631 0.79631 0.28439 1.00000
  Ho9 Ho 0.98808 0.48808 0.28439 1.00000
  Ho10 Ho 0.48808 0.29631 0.28439 1.00000
  Ge1 Ge 0.14937 0.35063 0.00000 1.00000
  Ge2 Ge 0.64937 0.14937 1.00000 1.00000
  Ge3 Ge 0.35063 0.85063 0.00000 1.00000
  Ge4 Ge 0.85063 0.64937 1.00000 1.00000
  Sb1 Sb 0.75000 0.75000 0.50000 1.00000
  Sb2 Sb 0.25000 0.25000 0.50000 1.00000
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