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Hf8InTe2

Alexandria ALEX

Alex-ID: agm003535580 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Hf8InTe2
Alex-ID
agm003535580
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
253.13
ų
晶胞参数 a
5.3597
Å
晶胞参数 b
7.5698
Å
晶胞参数 c
7.5698
Å
α 角
118.09
°
β 角
100.57
°
γ 角
100.57
°

组成

元素组成（原子分数）
组成信息
化学式
Hf8InTe2
Hf
8.00 · 72.7%
In
1.00 · 9.1%
Te
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.2774
eV/atom
形成能
-0.0469
eV/atom
校正后总能量
-89.1963
eV
原始总能量
-89.1962
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
11.0437
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_281_spg12

分解产物

Hf3Te2 Hf3In Hf

计算时间

2022-03-15 10:20:40.251089

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: agm003535580).

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 agm003535580
data_agm003535580
_cell_length_a     5.35974
_cell_length_b     7.56980
_cell_length_c     7.56980
_cell_angle_alpha  118.09150
_cell_angle_beta   100.56866
_cell_angle_gamma  100.56866
_cell_volume       253.13119
_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
  Hf1 Hf 0.86648 0.90863 0.68586 1.00000
  Hf2 Hf 0.86648 0.68586 0.90863 1.00000
  Hf3 Hf 0.31255 0.59314 0.59314 1.00000
  Hf4 Hf 0.50000 0.76762 0.23238 1.00000
  Hf5 Hf 0.50000 0.23238 0.76762 1.00000
  Hf6 Hf 0.68745 0.40686 0.40686 1.00000
  Hf7 Hf 0.13352 0.31414 0.09137 1.00000
  Hf8 Hf 0.13352 0.09137 0.31414 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.30548 0.69452 1.00000
  Te2 Te 0.00000 0.69452 0.30548 1.00000
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