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Hf3Te3Se4

Alexandria ALEX

Alex-ID: agm008508120 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Hf3Te3Se4
Alex-ID
agm008508120
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
494.59
ų
Cell a
8.6289
Å
Cell b
8.6289
Å
Cell c
8.6289
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Te3Se4
Hf
6.00 · 30.0%
Te
6.00 · 30.0%
Se
8.00 · 40.0%

Energy & Stability

Energy above hull
0.3031
eV/atom
Formation energy
-0.7626
eV/atom
Corrected total energy
-121.7483
eV
Raw total energy
-121.7483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

HfTe5 HfTe2 HfSe2

Computed at

2024-07-13 15:10:52.802699

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: agm008508120).

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 agm008508120
data_agm008508120
_cell_length_a     8.62893
_cell_length_b     8.62893
_cell_length_c     8.62893
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       494.59394
_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 0.37500 0.62500 0.75000 1.00000
  Hf2 Hf 0.12500 0.87500 0.25000 1.00000
  Hf3 Hf 0.25000 0.12500 0.87500 1.00000
  Hf4 Hf 0.75000 0.37500 0.62500 1.00000
  Hf5 Hf 0.62500 0.75000 0.37500 1.00000
  Hf6 Hf 0.87500 0.25000 0.12500 1.00000
  Te1 Te 0.87500 0.12500 0.75000 1.00000
  Te2 Te 0.62500 0.37500 0.25000 1.00000
  Te3 Te 0.25000 0.62500 0.37500 1.00000
  Te4 Te 0.75000 0.87500 0.12500 1.00000
  Te5 Te 0.12500 0.75000 0.87500 1.00000
  Te6 Te 0.37500 0.25000 0.62500 1.00000
  Se1 Se 0.34714 0.50000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.34714 1.00000
  Se3 Se 0.15286 0.15286 0.15286 1.00000
  Se4 Se 0.84714 0.50000 0.00000 1.00000
  Se5 Se 0.00000 0.34714 0.50000 1.00000
  Se6 Se 0.50000 0.00000 0.84714 1.00000
  Se7 Se 0.00000 0.84714 0.50000 1.00000
  Se8 Se 0.65286 0.65286 0.65286 1.00000
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