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HfH5S3

Alexandria ALEX

Alex-ID: agm072236072 · Space group: P1 (#1)

Basic Information

Formula
HfH5S3
Alex-ID
agm072236072
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
167.47
ų
Cell a
3.1102
Å
Cell b
3.6120
Å
Cell c
14.9233
Å
α angle
90.06
°
β angle
92.64
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfH5S3
Hf
1.00 · 11.1%
H
5.00 · 55.6%
S
3.00 · 33.3%

Energy & Stability

Energy above hull
0.4216
eV/atom
Formation energy
-0.4581
eV/atom
Corrected total energy
-42.6571
eV
Raw total energy
-40.6667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1313_spg1

Decomposition

H3S Hf(HS)2

Computed at

2024-09-24 12:59:12.066888

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: agm072236072).

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 agm072236072
data_agm072236072
_cell_length_a     3.11017
_cell_length_b     3.61202
_cell_length_c     14.92331
_cell_angle_alpha  90.05566
_cell_angle_beta   92.63824
_cell_angle_gamma  90.06078
_cell_volume       167.47083
_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 0.01239 0.96886 0.00957 1.00000
  H1 H 0.53153 0.97049 0.09623 1.00000
  H2 H 0.90753 0.40327 0.23899 1.00000
  H3 H 0.09373 0.63738 0.75375 1.00000
  H4 H 0.94926 0.64804 0.71200 1.00000
  H5 H 0.02422 0.51300 0.27550 1.00000
  S1 S 0.49979 0.49403 0.52553 1.00000
  S2 S 0.48314 0.89670 0.44297 1.00000
  S3 S 0.49841 0.46823 0.94546 1.00000
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