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Ho6NiS2

Alexandria ALEX

Alex-ID: agm002236734 · Space group: P-62m (#189)

Basic Information

Formula
Ho6NiS2
Alex-ID
agm002236734
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
203.19
ų
Cell a
3.7450
Å
Cell b
7.9151
Å
Cell c
7.9151
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6NiS2
Ni
1.00 · 11.1%
S
2.00 · 22.2%
Ho
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2244
eV/atom
Formation energy
-0.9171
eV/atom
Corrected total energy
-49.7636
eV
Raw total energy
-48.4367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.2388
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

Ho6S5 Ho3Ni Ho

Computed at

2018-07-08 21:55:35

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: agm002236734).

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 agm002236734
data_agm002236734
_cell_length_a     3.74498
_cell_length_b     7.91515
_cell_length_c     7.91515
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.18808
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.66667 0.33333 1.00000
  S2 S 0.50000 0.33333 0.66667 1.00000
  Ho1 Ho 0.50000 0.75167 0.75167 1.00000
  Ho2 Ho 0.50000 0.24833 1.00000 1.00000
  Ho3 Ho 0.50000 1.00000 0.24833 1.00000
  Ho4 Ho 0.00000 0.41480 0.41480 1.00000
  Ho5 Ho 0.00000 0.58520 1.00000 1.00000
  Ho6 Ho 0.00000 1.00000 0.58520 1.00000
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