导航

HEAS Data Platform · 材料科学计算数据库

Ho3CoIr2

Alexandria ALEX

Alex-ID: agm017451478 · 空间群: P-3m1 (#164)

基础信息

化学式
Ho3CoIr2
Alex-ID
agm017451478
元素数
3
位点数
12
空间群
P-3m1 (#164)
晶系
trigonal
体积
234.24
ų
晶胞参数 a
5.8791
Å
晶胞参数 b
4.7921
Å
晶胞参数 c
8.3142
Å
α 角
90.00
°
β 角
89.99
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ho3CoIr2
Ho
6.00 · 50.0%
Co
2.00 · 16.7%
Ir
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0523
eV/atom
形成能
-0.6462
eV/atom
校正后总能量
-84.9167
eV
原始总能量
-84.9167
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0065
eV
费米能级态密度
3.8190
总磁矩
1.4565
μB

其他信息

原型 ID

AB2C3_2582_spg164

分解产物

Ho2Co17 Ho4Ir3 Ho5Ir3

计算时间

2025-04-13 18:23:08

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: agm017451478).

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 agm017451478
data_agm017451478
_cell_length_a     5.87910
_cell_length_b     4.79215
_cell_length_c     8.31417
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99342
_cell_angle_gamma  90.00000
_cell_volume       234.23916
_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 0.50004 0.75000 0.25001 1.00000
  Ho2 Ho 0.49996 0.25000 0.74999 1.00000
  Ho3 Ho 0.83451 0.25000 0.08331 1.00000
  Ho4 Ho 0.16553 0.25000 0.41667 1.00000
  Ho5 Ho 0.83447 0.75000 0.58333 1.00000
  Ho6 Ho 0.16549 0.75000 0.91669 1.00000
  Co1 Co 1.00000 0.25000 0.74987 1.00000
  Co2 Co 0.00000 0.75000 0.25013 1.00000
  Ir1 Ir 0.32822 0.75000 0.58338 1.00000
  Ir2 Ir 0.32828 0.25000 0.08340 1.00000
  Ir3 Ir 0.67172 0.75000 0.91660 1.00000
  Ir4 Ir 0.67178 0.25000 0.41662 1.00000
获取直接链接