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Ho2NiS

Alexandria ALEX

Alex-ID: agm005756675 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ho2NiS
Alex-ID
agm005756675
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
164.25
ų
Cell a
3.9361
Å
Cell b
3.8011
Å
Cell c
11.1416
Å
α angle
99.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2NiS
Ho
4.00 · 50.0%
Ni
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-1.3846
eV/atom
Corrected total energy
-49.2133
eV
Raw total energy
-47.8864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0618
eV
DOS at Fermi level
5.5438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2711_spg63

Decomposition

Ho6NiS5 HoNi

Computed at

2023-07-13 15:20:41.382028

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: agm005756675).

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 agm005756675
data_agm005756675
_cell_length_a     3.93614
_cell_length_b     3.80112
_cell_length_c     11.14155
_cell_angle_alpha  99.82172
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       164.25381
_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
  Ho1 Ho 0.75000 0.68361 0.36721 1.00000
  Ho2 Ho 0.25000 0.31639 0.63279 1.00000
  Ho3 Ho 0.75000 0.93366 0.86732 1.00000
  Ho4 Ho 0.25000 0.06634 0.13268 1.00000
  Ni1 Ni 0.25000 0.46476 0.92952 1.00000
  Ni2 Ni 0.75000 0.53524 0.07048 1.00000
  S1 S 0.25000 0.19228 0.38456 1.00000
  S2 S 0.75000 0.80772 0.61544 1.00000
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