导航

HEAS Data Platform · 材料科学计算数据库

Ho4Cu3Sb8

Alexandria ALEX

Alex-ID: agm008623948 · 空间群: I-42m (#121)

Alexandria Database API

基础信息

化学式
Ho4Cu3Sb8
Alex-ID
agm008623948
元素数
3
位点数
15
空间群
I-42m (#121)
晶系
tetragonal
体积
359.01
ų
晶胞参数 a
10.4292
Å
晶胞参数 b
10.4292
Å
晶胞参数 c
10.4292
Å
α 角
145.68
°
β 角
145.68
°
γ 角
49.33
°

组成

元素组成（原子分数）
组成信息
化学式
Ho4Cu3Sb8
Ho
4.00 · 26.7%
Cu
3.00 · 20.0%
Sb
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0017
eV/atom
形成能
-0.6129
eV/atom
校正后总能量
-72.9666
eV
原始总能量
-72.9666
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
5.4742
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C8_8_spg121

分解产物

Ho4Cu3Sb8

计算时间

2024-09-13 13:54:27.683016

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: agm008623948).

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 agm008623948
data_agm008623948
_cell_length_a     10.42919
_cell_length_b     10.42919
_cell_length_c     10.42919
_cell_angle_alpha  145.67713
_cell_angle_beta   145.67713
_cell_angle_gamma  49.32659
_cell_volume       359.00812
_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 0.37554 0.37554 0.50863 1.00000
  Ho2 Ho 0.86691 0.86691 0.49137 1.00000
  Ho3 Ho 0.13309 0.62446 0.00000 1.00000
  Ho4 Ho 0.62446 0.13309 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Cu3 Cu 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.68090 0.68090 0.51442 1.00000
  Sb2 Sb 0.16648 0.16648 0.48558 1.00000
  Sb3 Sb 0.83352 0.31910 0.00000 1.00000
  Sb4 Sb 0.31910 0.83352 0.00000 1.00000
  Sb5 Sb 0.24977 0.24977 0.00000 1.00000
  Sb6 Sb 0.75023 0.75023 0.00000 1.00000
  Sb7 Sb 0.25000 0.75000 0.50000 1.00000
  Sb8 Sb 0.75000 0.25000 0.50000 1.00000
获取直接链接