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Hf4FeS8

Alexandria ALEX

Alex-ID: agm005247644 · Space group: C2/m (#12)

Basic Information

Formula
Hf4FeS8
Alex-ID
agm005247644
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.71
ų
Cell a
6.8667
Å
Cell b
6.8667
Å
Cell c
8.5498
Å
α angle
54.23
°
β angle
54.23
°
γ angle
63.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4FeS8
Hf
4.00 · 30.8%
Fe
1.00 · 7.7%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0740
eV/atom
Formation energy
-1.7958
eV/atom
Corrected total energy
-104.6417
eV
Raw total energy
-99.3341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
7.6072
Total magnetisation
2.6947
μB

Additional Information

Prototype ID

AB4C8_16_spg12

Decomposition

HfS2 Fe

Computed at

2023-05-06 14:29:15.152883

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: agm005247644).

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 agm005247644
data_agm005247644
_cell_length_a     6.86672
_cell_length_b     6.86672
_cell_length_c     8.54982
_cell_angle_alpha  54.23305
_cell_angle_beta   54.23305
_cell_angle_gamma  63.17700
_cell_volume       261.71158
_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 0.74723 0.74723 0.99647 1.00000
  Hf2 Hf 0.25277 0.25277 0.00353 1.00000
  Hf3 Hf 0.75517 0.24483 0.50000 1.00000
  Hf4 Hf 0.24483 0.75517 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  S1 S 0.71085 0.71085 0.32873 1.00000
  S2 S 0.21037 0.21037 0.33572 1.00000
  S3 S 0.71722 0.20804 0.83377 1.00000
  S4 S 0.20804 0.71722 0.83377 1.00000
  S5 S 0.79196 0.28278 0.16623 1.00000
  S6 S 0.28278 0.79196 0.16623 1.00000
  S7 S 0.78963 0.78963 0.66428 1.00000
  S8 S 0.28915 0.28915 0.67127 1.00000
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