Navigation

HEAS Data Platform · Materials Science Database

HfTe3

Alexandria ALEX

Alex-ID: agm008076643 · Space group: C2/c (#15)

Basic Information

Formula
HfTe3
Alex-ID
agm008076643
Elements
2
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
258.69
ų
Cell a
7.9215
Å
Cell b
7.9215
Å
Cell c
8.6456
Å
α angle
87.99
°
β angle
87.99
°
γ angle
151.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTe3
Hf
2.00 · 25.0%
Te
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1049
eV/atom
Formation energy
-0.5365
eV/atom
Corrected total energy
-43.0489
eV
Raw total energy
-43.0489
eV

Electronic Structure

Indirect band gap
0.1333
eV
Direct band gap
0.2628
eV
DOS at Fermi level
1.0366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_2029_spg69

Decomposition

HfTe5 HfTe2

Computed at

2024-04-11 00:47:44.019062

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: agm008076643).

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 agm008076643
data_agm008076643
_cell_length_a     7.92155
_cell_length_b     7.92155
_cell_length_c     8.64562
_cell_angle_alpha  87.98650
_cell_angle_beta   87.98650
_cell_angle_gamma  151.20615
_cell_volume       258.68821
_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 0.25721 0.74279 0.25000 1.00000
  Hf2 Hf 0.74279 0.25721 0.75000 1.00000
  Te1 Te 0.61711 0.38289 0.25000 1.00000
  Te2 Te 0.38289 0.61711 0.75000 1.00000
  Te3 Te 0.80160 0.08627 0.43864 1.00000
  Te4 Te 0.19840 0.91373 0.56136 1.00000
  Te5 Te 0.08627 0.80160 0.93864 1.00000
  Te6 Te 0.91373 0.19840 0.06136 1.00000
Get direct link