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Hf(TiS3)2

Alexandria ALEX

Alex-ID: agm005755537 · Space group: P-31m (#162)

Basic Information

Formula
Hf(TiS3)2
Alex-ID
agm005755537
Elements
3
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
203.92
ų
Cell a
6.4144
Å
Cell b
6.0587
Å
Cell c
6.0587
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(TiS3)2
Hf
1.00 · 11.1%
Ti
2.00 · 22.2%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-1.8089
eV/atom
Corrected total energy
-66.7882
eV
Raw total energy
-62.8074
eV

Electronic Structure

Indirect band gap
0.3825
eV
Direct band gap
0.7261
eV
DOS at Fermi level
0.1423
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2796_spg162

Decomposition

TiS2 HfS2

Computed at

2023-07-09 17:03:48.798846

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: agm005755537).

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 agm005755537
data_agm005755537
_cell_length_a     6.41445
_cell_length_b     6.05873
_cell_length_c     6.05873
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.91698
_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 0.50000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50000 0.33333 0.66667 1.00000
  Ti2 Ti 0.50000 0.66667 0.33333 1.00000
  S1 S 0.27765 0.65537 1.00000 1.00000
  S2 S 0.27765 0.34463 0.34463 1.00000
  S3 S 0.27765 0.00000 0.65537 1.00000
  S4 S 0.72235 0.34463 0.00000 1.00000
  S5 S 0.72235 0.65537 0.65537 1.00000
  S6 S 0.72235 1.00000 0.34463 1.00000
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