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HfZrTe2

Alexandria ALEX

Alex-ID: agm002906876 · 空间群: I-42d (#122)

基础信息

化学式
HfZrTe2
Alex-ID
agm002906876
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
274.08
ų
晶胞参数 a
6.5674
Å
晶胞参数 b
6.5674
Å
晶胞参数 c
7.8705
Å
α 角
65.34
°
β 角
65.34
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
HfZrTe2
Te
4.00 · 50.0%
Hf
2.00 · 25.0%
Zr
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.8618
eV/atom
形成能
0.0580
eV/atom
校正后总能量
-49.1062
eV
原始总能量
-49.1062
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
11.7319
总磁矩
2.5098
μB

其他信息

原型 ID

ABC2_7_spg122

分解产物

Zr3Te4 Hf3Te2

计算时间

2015-03-31 18:21:18

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: agm002906876).

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 agm002906876
data_agm002906876
_cell_length_a     6.56742
_cell_length_b     6.56742
_cell_length_c     7.87055
_cell_angle_alpha  65.34111
_cell_angle_beta   65.34111
_cell_angle_gamma  90.00000
_cell_volume       274.07732
_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
  Te1 Te 0.63266 0.12500 0.25000 1.00000
  Te2 Te 0.11734 0.62500 0.25000 1.00000
  Te3 Te 0.37500 0.36734 0.75000 1.00000
  Te4 Te 0.87500 0.88266 0.75000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.75000 0.25000 0.50000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
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