Navigation

HEAS Data Platform · Materials Science Database

HfTeH2

Alexandria ALEX

Alex-ID: agm005682446 · Space group: R3m (#160)

Basic Information

Formula
HfTeH2
Alex-ID
agm005682446
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
55.05
ų
Cell a
3.5728
Å
Cell b
3.5728
Å
Cell c
5.3901
Å
α angle
70.65
°
β angle
70.65
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTeH2
Hf
1.00 · 25.0%
Te
1.00 · 25.0%
H
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5881
eV/atom
Corrected total energy
-21.9269
eV
Raw total energy
-21.9269
eV

Electronic Structure

Indirect band gap
0.6996
eV
Direct band gap
0.9761
eV
DOS at Fermi level
-0.0137
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8532_spg166

Decomposition

HfTeH2

Computed at

2023-07-09 22:50:30.043994

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005682446).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005682446
data_agm005682446
_cell_length_a     3.57277
_cell_length_b     3.57277
_cell_length_c     5.39006
_cell_angle_alpha  70.64899
_cell_angle_beta   70.64898
_cell_angle_gamma  59.99925
_cell_volume       55.05031
_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 0.69052 0.69052 0.92825 1.00000
  Te1 Te 0.49112 0.49112 0.52621 1.00000
  H1 H 0.00858 0.00858 0.97436 1.00000
  H2 H 0.30978 0.30978 0.07117 1.00000
Get direct link