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Ho5Te4Ir

Alexandria ALEX

Alex-ID: agm003660168 · 空间群: I4/m (#87)

基础信息

化学式
Ho5Te4Ir
Alex-ID
agm003660168
元素数
3
位点数
10
空间群
I4/m (#87)
晶系
tetragonal
体积
286.87
ų
晶胞参数 a
6.0932
Å
晶胞参数 b
7.5074
Å
晶胞参数 c
7.5074
Å
α 角
80.52
°
β 角
66.06
°
γ 角
66.06
°

组成

元素组成(原子分数)
组成信息
化学式
Ho5Te4Ir
Ho
5.00 · 50.0%
Te
4.00 · 40.0%
Ir
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0534
eV/atom
形成能
-1.2041
eV/atom
校正后总能量
-56.3613
eV
原始总能量
-56.3613
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
9.3112
总磁矩
0.0004
μB

其他信息

原型 ID

AB4C5_149_spg79

分解产物

Ho6Te5Ir Ho4Ir3 HoIr2

计算时间

2022-04-08 05:08:18.444899

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: agm003660168).

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 agm003660168
data_agm003660168
_cell_length_a     6.09321
_cell_length_b     7.50742
_cell_length_c     7.50742
_cell_angle_alpha  80.52113
_cell_angle_beta   66.05794
_cell_angle_gamma  66.05794
_cell_volume       286.86516
_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 0.90826 0.35189 0.83373 1.00000
  Ho2 Ho 0.26015 0.83373 0.64811 1.00000
  Ho3 Ho 0.74199 0.16627 0.35189 1.00000
  Ho4 Ho 0.09388 0.64811 0.16627 1.00000
  Ho5 Ho 0.50075 0.00000 0.00000 1.00000
  Te1 Te 0.41218 0.39936 0.77844 1.00000
  Te2 Te 0.81155 0.77844 0.60064 1.00000
  Te3 Te 0.19063 0.22156 0.39936 1.00000
  Te4 Te 0.58999 0.60064 0.22156 1.00000
  Ir1 Ir 0.00093 1.00000 1.00000 1.00000
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