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Hf3(TeSe)2

Alexandria ALEX

Alex-ID: agm009459596 · Space group: C2/m (#12)

Basic Information

Formula
Hf3(TeSe)2
Alex-ID
agm009459596
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.23
ų
Cell a
6.8126
Å
Cell b
6.8126
Å
Cell c
6.9466
Å
α angle
79.70
°
β angle
79.70
°
γ angle
32.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3(TeSe)2
Hf
3.00 · 42.9%
Te
2.00 · 28.6%
Se
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
-0.9534
eV/atom
Corrected total energy
-49.7990
eV
Raw total energy
-49.7990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
2.4048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_525_spg2

Decomposition

HfTe2 HfSe

Computed at

2024-04-23 22:21:03.245113

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: agm009459596).

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 agm009459596
data_agm009459596
_cell_length_a     6.81257
_cell_length_b     6.81257
_cell_length_c     6.94662
_cell_angle_alpha  79.69966
_cell_angle_beta   79.69966
_cell_angle_gamma  32.07841
_cell_volume       168.23052
_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 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.74749 0.74749 0.81401 1.00000
  Hf3 Hf 0.25251 0.25251 0.18599 1.00000
  Te1 Te 0.86752 0.86752 0.37938 1.00000
  Te2 Te 0.13248 0.13248 0.62062 1.00000
  Se1 Se 0.60675 0.60675 0.16099 1.00000
  Se2 Se 0.39325 0.39325 0.83901 1.00000
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