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Hf2Te3S

Alexandria ALEX

Alex-ID: agm005691982 · Space group: C2/m (#12)

Basic Information

Formula
Hf2Te3S
Alex-ID
agm005691982
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
399.07
ų
Cell a
3.8844
Å
Cell b
9.6198
Å
Cell c
11.1898
Å
α angle
95.99
°
β angle
80.00
°
γ angle
78.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Te3S
Hf
4.00 · 33.3%
Te
6.00 · 50.0%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-1.1231
eV/atom
Corrected total energy
-80.3955
eV
Raw total energy
-79.0686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
2.2932
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1134_spg12

Decomposition

HfTe2 HfS2

Computed at

2023-08-25 05:02:03.694334

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: agm005691982).

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 agm005691982
data_agm005691982
_cell_length_a     3.88437
_cell_length_b     9.61985
_cell_length_c     11.18985
_cell_angle_alpha  95.99219
_cell_angle_beta   80.00472
_cell_angle_gamma  78.35227
_cell_volume       399.06952
_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 0.87948 0.36464 0.87640 1.00000
  Hf2 Hf 0.12052 0.63536 0.12360 1.00000
  Hf3 Hf 0.62119 0.12268 0.63494 1.00000
  Hf4 Hf 0.37881 0.87732 0.36506 1.00000
  Te1 Te 0.06669 0.05437 0.81225 1.00000
  Te2 Te 0.93331 0.94563 0.18775 1.00000
  Te3 Te 0.69757 0.67328 0.93158 1.00000
  Te4 Te 0.30243 0.32672 0.06842 1.00000
  Te5 Te 0.82059 0.81479 0.54402 1.00000
  Te6 Te 0.17941 0.18521 0.45598 1.00000
  S1 S 0.44257 0.38367 0.73119 1.00000
  S2 S 0.55743 0.61633 0.26881 1.00000
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