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Na4NiIr3S8

Alexandria ALEX

Alex-ID: agm004726596 · Space group: R-3m (#166)

Basic Information

Formula
Na4NiIr3S8
Alex-ID
agm004726596
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
287.77
ų
Cell a
7.2879
Å
Cell b
7.5402
Å
Cell c
7.2863
Å
α angle
118.88
°
β angle
120.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4NiIr3S8
Na
4.00 · 25.0%
Ni
1.00 · 6.3%
Ir
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-0.9749
eV/atom
Corrected total energy
-86.2607
eV
Raw total energy
-80.9530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
3.4395
Total magnetisation
0.8789
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NaS Ni3S4 NaIrS2 Na2S

Computed at

2023-02-04 20:00:11.436134

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: agm004726596).

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 agm004726596
data_agm004726596
_cell_length_a     7.28786
_cell_length_b     7.54017
_cell_length_c     7.28627
_cell_angle_alpha  118.88333
_cell_angle_beta   120.00721
_cell_angle_gamma  90.00000
_cell_volume       287.77493
_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
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
  S1 S 0.22787 0.68531 0.95761 1.00000
  S2 S 0.22720 0.68468 0.45440 1.00000
  S3 S 0.27147 0.31449 0.54294 1.00000
  S4 S 0.72973 0.68531 0.95761 1.00000
  S5 S 0.27027 0.31469 0.04239 1.00000
  S6 S 0.72853 0.68551 0.45706 1.00000
  S7 S 0.77280 0.31532 0.54560 1.00000
  S8 S 0.77213 0.31469 0.04239 1.00000
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