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Hf6Ni2S

Alexandria ALEX

Alex-ID: agm005774313 · Space group: C2/m (#12)

Basic Information

Formula
Hf6Ni2S
Alex-ID
agm005774313
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.88
ų
Cell a
3.3722
Å
Cell b
5.8511
Å
Cell c
8.9959
Å
α angle
88.24
°
β angle
90.00
°
γ angle
106.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6Ni2S
Hf
6.00 · 66.7%
Ni
2.00 · 22.2%
S
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-0.6070
eV/atom
Corrected total energy
-80.8784
eV
Raw total energy
-80.2149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
6.8973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_945_spg12

Decomposition

Hf2S HfNi Hf

Computed at

2023-07-09 17:51:45.325464

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: agm005774313).

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 agm005774313
data_agm005774313
_cell_length_a     3.37217
_cell_length_b     5.85115
_cell_length_c     8.99585
_cell_angle_alpha  88.24000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.74803
_cell_volume       169.88124
_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 0.84904 0.69808 0.42290 1.00000
  Hf2 Hf 0.15096 0.30192 0.57710 1.00000
  Hf3 Hf 0.86228 0.72455 0.05795 1.00000
  Hf4 Hf 0.13772 0.27545 0.94205 1.00000
  Hf5 Hf 0.57071 0.14142 0.22947 1.00000
  Hf6 Hf 0.42929 0.85858 0.77053 1.00000
  Ni1 Ni 0.25448 0.50897 0.24520 1.00000
  Ni2 Ni 0.74552 0.49103 0.75480 1.00000
  S1 S 0.50000 0.00000 0.50000 1.00000
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