Navigation

HEAS Data Platform · Materials Science Database

HfBiTe

Alexandria ALEX

Alex-ID: agm005684623 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
HfBiTe
Alex-ID
agm005684623
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
183.15
ų
Cell a
3.7580
Å
Cell b
3.7580
Å
Cell c
15.1315
Å
α angle
90.00
°
β angle
97.13
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfBiTe
Hf
2.00 · 33.3%
Bi
2.00 · 33.3%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0811
eV/atom
Formation energy
-0.4053
eV/atom
Corrected total energy
-36.3841
eV
Raw total energy
-36.3841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
2.3566
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8468_spg166

Decomposition

Hf3Te4 HfBi2 Bi

Computed at

2023-06-18 13:01:46.453944

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: agm005684623).

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 agm005684623
data_agm005684623
_cell_length_a     3.75802
_cell_length_b     3.75802
_cell_length_c     15.13151
_cell_angle_alpha  90.00272
_cell_angle_beta   97.13006
_cell_angle_gamma  120.00248
_cell_volume       183.15207
_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 0.83063 0.91415 0.74478 1.00000
  Hf2 Hf 0.16937 0.08585 0.25522 1.00000
  Bi1 Bi 0.26252 0.63044 0.89296 1.00000
  Bi2 Bi 0.73748 0.36956 0.10704 1.00000
  Te1 Te 0.58460 0.79338 0.37797 1.00000
  Te2 Te 0.41540 0.20662 0.62203 1.00000
Get direct link