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NiHIrS2

Alexandria ALEX

Alex-ID: agm007198045 · Space group: C2/m (#12)

Basic Information

Formula
NiHIrS2
Alex-ID
agm007198045
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.25
ų
Cell a
4.3576
Å
Cell b
4.5616
Å
Cell c
8.3058
Å
α angle
91.79
°
β angle
105.18
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiHIrS2
Ni
2.00 · 20.0%
H
2.00 · 20.0%
Ir
2.00 · 20.0%
S
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2894
eV/atom
Formation energy
-0.2932
eV/atom
Corrected total energy
-55.2109
eV
Raw total energy
-52.5571
eV

Electronic Structure

Indirect band gap
0.3768
eV
Direct band gap
0.5119
eV
DOS at Fermi level
-0.2190
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABCD2_1814_spg11

Decomposition

Ni8IrS8 H3IrS3 Ir

Computed at

2024-04-17 21:03:04.286748

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: agm007198045).

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 agm007198045
data_agm007198045
_cell_length_a     4.35758
_cell_length_b     4.56155
_cell_length_c     8.30583
_cell_angle_alpha  91.79225
_cell_angle_beta   105.18225
_cell_angle_gamma  89.99484
_cell_volume       159.25191
_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 0.64228 0.80153 0.78491 1.00000
  Ni2 Ni 0.35772 0.19847 0.21509 1.00000
  H1 H 0.74885 0.76908 0.99793 1.00000
  H2 H 0.25115 0.23092 0.00207 1.00000
  Ir1 Ir 0.85069 0.80997 0.20141 1.00000
  Ir2 Ir 0.14931 0.19003 0.79859 1.00000
  S1 S 0.38837 0.69573 0.27699 1.00000
  S2 S 0.11186 0.69865 0.72361 1.00000
  S3 S 0.61163 0.30427 0.72301 1.00000
  S4 S 0.88814 0.30135 0.27639 1.00000
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