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HfHS

Alexandria ALEX

Alex-ID: agm078366332 · Space group: Cmcm (#63)

Basic Information

Formula
HfHS
Alex-ID
agm078366332
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
84.32
ų
Cell a
5.0011
Å
Cell b
3.5130
Å
Cell c
5.4117
Å
α angle
90.00
°
β angle
117.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfHS
Hf
2.00 · 33.3%
H
2.00 · 33.3%
S
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-1.3182
eV/atom
Corrected total energy
-42.5504
eV
Raw total energy
-41.2234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
1.3917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_627_spg63

Decomposition

HfH2S HfS

Computed at

2025-04-15 00:48:20

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: agm078366332).

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 agm078366332
data_agm078366332
_cell_length_a     5.00109
_cell_length_b     3.51304
_cell_length_c     5.41169
_cell_angle_alpha  90.00000
_cell_angle_beta   117.51357
_cell_angle_gamma  90.00000
_cell_volume       84.32490
_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 0.83817 0.25000 0.17624 1.00000
  Hf2 Hf 0.16183 0.75000 0.82376 1.00000
  H1 H 0.94745 0.75000 0.39322 1.00000
  H2 H 0.05255 0.25000 0.60678 1.00000
  S1 S 0.64217 0.75000 0.78442 1.00000
  S2 S 0.35783 0.25000 0.21558 1.00000
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