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Hf3(Te2Se)2

Alexandria ALEX

Alex-ID: agm005653101 · Space group: P-6m2 (#187)

Basic Information

Formula
Hf3(Te2Se)2
Alex-ID
agm005653101
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
289.45
ų
Cell a
3.8198
Å
Cell b
3.8198
Å
Cell c
22.9074
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3(Te2Se)2
Hf
3.00 · 33.3%
Te
4.00 · 44.4%
Se
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1663
eV/atom
Formation energy
-0.8363
eV/atom
Corrected total energy
-56.9348
eV
Raw total energy
-56.9348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3867
eV
DOS at Fermi level
1.9859
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_803_spg187

Decomposition

HfTe2 HfSe2

Computed at

2023-06-28 06:36:50.235845

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: agm005653101).

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 agm005653101
data_agm005653101
_cell_length_a     3.81976
_cell_length_b     3.81976
_cell_length_c     22.90741
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       289.45362
_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 1.00000 1.00000 0.31741 1.00000
  Hf2 Hf 0.00000 0.00000 0.68259 1.00000
  Hf3 Hf 0.66667 0.33333 0.00000 1.00000
  Te1 Te 0.66667 0.33333 0.39949 1.00000
  Te2 Te 0.66667 0.33333 0.76448 1.00000
  Te3 Te 0.66667 0.33333 0.23552 1.00000
  Te4 Te 0.66667 0.33333 0.60051 1.00000
  Se1 Se 1.00000 1.00000 0.92809 1.00000
  Se2 Se 0.00000 0.00000 0.07191 1.00000
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