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Hf6FeS2

Alexandria ALEX

Alex-ID: agm002236636 · Space group: P-62m (#189)

Basic Information

Formula
Hf6FeS2
Alex-ID
agm002236636
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
160.73
ų
Cell a
3.4360
Å
Cell b
7.3495
Å
Cell c
7.3495
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6FeS2
S
2.00 · 22.2%
Hf
6.00 · 66.7%
Fe
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1265
eV/atom
Formation energy
-0.7808
eV/atom
Corrected total energy
-83.4658
eV
Raw total energy
-82.1388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
7.2914
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

Hf2S HfFe Hf

Computed at

2018-07-08 21:44:35

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: agm002236636).

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 agm002236636
data_agm002236636
_cell_length_a     3.43599
_cell_length_b     7.34947
_cell_length_c     7.34947
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       160.72907
_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
  S1 S 0.50000 0.33333 0.66667 1.00000
  S2 S 0.50000 0.66667 0.33333 1.00000
  Hf1 Hf 0.50000 0.25071 1.00000 1.00000
  Hf2 Hf 0.00000 0.00000 0.58725 1.00000
  Hf3 Hf 0.50000 0.74929 0.74929 1.00000
  Hf4 Hf 0.50000 1.00000 0.25071 1.00000
  Hf5 Hf 0.00000 0.41275 0.41275 1.00000
  Hf6 Hf 0.00000 0.58725 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
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