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Hf2HS3

Alexandria ALEX

Alex-ID: agm003428664 · Space group: C2/m (#12)

Basic Information

Formula
Hf2HS3
Alex-ID
agm003428664
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.78
ų
Cell a
3.6437
Å
Cell b
7.2346
Å
Cell c
9.1793
Å
α angle
68.09
°
β angle
78.55
°
γ angle
75.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2HS3
Hf
4.00 · 33.3%
H
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1114
eV/atom
Formation energy
-1.5844
eV/atom
Corrected total energy
-90.0707
eV
Raw total energy
-86.0900
eV

Electronic Structure

Indirect band gap
0.0788
eV
Direct band gap
0.4249
eV
DOS at Fermi level
0.5282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_910_spg12

Decomposition

Hf2S3 HfH2S HfS2

Computed at

2022-02-13 08:24:45.857837

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: agm003428664).

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 agm003428664
data_agm003428664
_cell_length_a     3.64374
_cell_length_b     7.23462
_cell_length_c     9.17926
_cell_angle_alpha  68.08592
_cell_angle_beta   78.55210
_cell_angle_gamma  75.41436
_cell_volume       215.77985
_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 0.85937 0.46876 0.81251 1.00000
  Hf2 Hf 0.14063 0.53124 0.18749 1.00000
  Hf3 Hf 0.59490 0.25346 0.55675 1.00000
  Hf4 Hf 0.40510 0.74654 0.44325 1.00000
  H1 H 0.43452 0.48934 0.64163 1.00000
  H2 H 0.56548 0.51066 0.35837 1.00000
  S1 S 0.05001 0.13659 0.76338 1.00000
  S2 S 0.94999 0.86341 0.23662 1.00000
  S3 S 0.65375 0.69159 0.00091 1.00000
  S4 S 0.34625 0.30841 0.99909 1.00000
  S5 S 0.77647 0.82711 0.61995 1.00000
  S6 S 0.22353 0.17289 0.38005 1.00000
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