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Hf2TeH6

Alexandria ALEX

Alex-ID: agm097629439 · 空间群: P1 (#1)

基础信息

化学式
Hf2TeH6
Alex-ID
agm097629439
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
95.75
ų
晶胞参数 a
3.6061
Å
晶胞参数 b
4.0331
Å
晶胞参数 c
6.8303
Å
α 角
81.61
°
β 角
102.49
°
γ 角
88.25
°

组成

元素组成(原子分数)
组成信息
化学式
Hf2TeH6
Hf
2.00 · 22.2%
Te
1.00 · 11.1%
H
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1038
eV/atom
形成能
-0.3785
eV/atom
校正后总能量
-45.8937
eV
原始总能量
-45.8937
eV

电子结构

间接带隙
1.1485
eV
直接带隙
1.8692
eV
费米能级态密度
-0.0015
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_6305_spg1

分解产物

Hf(TeH)2 Hf4H15 HfTeH2

计算时间

2025-04-06 23:50:43

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: agm097629439).

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 agm097629439
data_agm097629439
_cell_length_a     3.60614
_cell_length_b     4.03306
_cell_length_c     6.83027
_cell_angle_alpha  81.61427
_cell_angle_beta   102.48812
_cell_angle_gamma  88.24865
_cell_volume       95.75213
_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 0.05870 0.16022 0.02641 1.00000
  Hf2 Hf 0.91476 0.10618 0.46268 1.00000
  Te1 Te 0.47740 0.70598 0.84269 1.00000
  H1 H 0.61858 0.12630 0.17063 1.00000
  H2 H 0.80623 0.61630 0.45817 1.00000
  H3 H 0.42113 0.25492 0.52454 1.00000
  H4 H 0.18546 0.88032 0.29091 1.00000
  H5 H 0.94600 0.24396 0.72825 1.00000
  H6 H 0.07173 0.40582 0.24573 1.00000
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