Navigation

HEAS Data Platform · Materials Science Database

Hf2H2S

Alexandria ALEX

Alex-ID: agm003397151 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Hf2H2S
Alex-ID
agm003397151
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
130.61
ų
Cell a
3.3542
Å
Cell b
4.9834
Å
Cell c
7.9916
Å
α angle
90.00
°
β angle
102.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2H2S
Hf
4.00 · 40.0%
H
4.00 · 40.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2309
eV/atom
Formation energy
-0.8474
eV/atom
Corrected total energy
-69.5019
eV
Raw total energy
-68.1750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1054
eV
DOS at Fermi level
3.0421
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1226_spg36

Decomposition

HfH2 HfS

Computed at

2022-02-10 18:43:37.238368

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: agm003397151).

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 agm003397151
data_agm003397151
_cell_length_a     3.35422
_cell_length_b     4.98338
_cell_length_c     7.99158
_cell_angle_alpha  90.00000
_cell_angle_beta   102.11414
_cell_angle_gamma  90.00000
_cell_volume       130.60751
_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 0.39958 0.53973 0.79916 1.00000
  Hf2 Hf 0.79511 0.03699 0.59023 1.00000
  Hf3 Hf 0.20489 0.53699 0.40977 1.00000
  Hf4 Hf 0.60042 0.03973 0.20084 1.00000
  H1 H 0.95486 0.54920 0.90972 1.00000
  H2 H 0.79844 0.46732 0.59689 1.00000
  H3 H 0.20156 0.96732 0.40311 1.00000
  H4 H 0.04514 0.04920 0.09028 1.00000
  S1 S 0.42240 0.04111 0.84480 1.00000
  S2 S 0.57760 0.54111 0.15520 1.00000
Get direct link