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Ho4Ni2Te

Alexandria ALEX

Alex-ID: agm003459062 · 空间群: Imma (#74)

基础信息

化学式
Ho4Ni2Te
Alex-ID
agm003459062
元素数
3
位点数
14
空间群
Imma (#74)
晶系
orthorhombic
体积
384.26
ų
晶胞参数 a
8.0032
Å
晶胞参数 b
8.0034
Å
晶胞参数 c
8.0034
Å
α 角
119.79
°
β 角
107.10
°
γ 角
102.07
°

组成

元素组成(原子分数)
组成信息
化学式
Ho4Ni2Te
Ho
8.00 · 57.1%
Ni
4.00 · 28.6%
Te
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1811
eV/atom
形成能
-0.4779
eV/atom
校正后总能量
-72.7378
eV
原始总能量
-72.7378
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0488
eV
费米能级态密度
9.0019
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_906_spg74

分解产物

Ho6NiTe5 Ho7(NiTe)2 HoNi

计算时间

2022-02-28 21:36:49.053659

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: agm003459062).

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 agm003459062
data_agm003459062
_cell_length_a     8.00318
_cell_length_b     8.00336
_cell_length_c     8.00343
_cell_angle_alpha  119.78645
_cell_angle_beta   107.10306
_cell_angle_gamma  102.07373
_cell_volume       384.26045
_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 0.88751 0.17768 0.29020 1.00000
  Ho2 Ho 0.36251 0.57232 0.20982 1.00000
  Ho3 Ho 0.88749 0.59731 0.70981 1.00000
  Ho4 Ho 0.80591 0.11994 0.68597 1.00000
  Ho5 Ho 0.43396 0.11993 0.31402 1.00000
  Ho6 Ho 0.36249 0.15269 0.79017 1.00000
  Ho7 Ho 0.44409 0.63008 0.81404 1.00000
  Ho8 Ho 0.81604 0.63005 0.18596 1.00000
  Ni1 Ni 0.62499 0.37500 0.74999 1.00000
  Ni2 Ni 0.62502 0.87500 0.25001 1.00000
  Ni3 Ni 0.62500 0.37498 0.24999 1.00000
  Ni4 Ni 0.12500 0.37502 0.75001 1.00000
  Te1 Te 0.16317 0.66317 0.50000 1.00000
  Te2 Te 0.08683 0.08683 0.00000 1.00000
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