Navigation

HEAS Data Platform · Materials Science Database

Na2IrS2

Alexandria ALEX

Alex-ID: agm002165347 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Na2IrS2
Alex-ID
agm002165347
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
205.50
ų
Cell a
3.5983
Å
Cell b
5.5253
Å
Cell c
10.9323
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2IrS2
Na
4.00 · 40.0%
S
4.00 · 40.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1217
eV/atom
Formation energy
-0.9379
eV/atom
Corrected total energy
-48.8865
eV
Raw total energy
-46.2327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_176_spg36

Decomposition

NaIrS2 Na2S Ir

Computed at

2018-06-06 15:09:43

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: agm002165347).

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 agm002165347
data_agm002165347
_cell_length_a     3.59826
_cell_length_b     5.52532
_cell_length_c     10.93229
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.01141
_cell_volume       205.49513
_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 0.16681 0.33306 0.09303 1.00000
  Na2 Na 0.83319 0.66694 0.59303 1.00000
  Na3 Na 0.42782 0.85553 0.87883 1.00000
  Na4 Na 0.57218 0.14447 0.37883 1.00000
  S1 S 0.55573 0.11218 0.63970 1.00000
  S2 S 0.44427 0.88782 0.13970 1.00000
  S3 S 0.71214 0.42478 0.86829 1.00000
  S4 S 0.28786 0.57522 0.36829 1.00000
  Ir1 Ir 0.86640 0.73221 0.25416 1.00000
  Ir2 Ir 0.13360 0.26779 0.75416 1.00000
Get direct link