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HfS2

Alexandria ALEX

Alex-ID: agm002181700 · Space group: Fmm2 (#42)

Basic Information

Formula
HfS2
Alex-ID
agm002181700
Elements
2
Sites
3
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
70.75
ų
Cell a
3.5397
Å
Cell b
3.5359
Å
Cell c
6.7651
Å
α angle
82.48
°
β angle
74.83
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfS2
S
2.00 · 66.7%
Hf
1.00 · 33.3%

Energy & Stability

Energy above hull
0.2201
eV/atom
Formation energy
-1.8056
eV/atom
Corrected total energy
-23.6251
eV
Raw total energy
-22.2981
eV

Electronic Structure

Indirect band gap
0.5205
eV
Direct band gap
0.8920
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_193_spg42

Decomposition

HfS2

Computed at

2018-05-18 02:56:26

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: agm002181700).

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 agm002181700
data_agm002181700
_cell_length_a     3.53968
_cell_length_b     3.53586
_cell_length_c     6.76509
_cell_angle_alpha  82.47563
_cell_angle_beta   74.83419
_cell_angle_gamma  59.96428
_cell_volume       70.74756
_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
  S1 S 0.13592 0.48860 0.23956 1.00000
  S2 S 0.37548 0.48860 0.76044 1.00000
  Hf1 Hf 0.92255 0.15490 0.00000 1.00000
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