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NaIrCl2

Alexandria ALEX

Alex-ID: agm002865633 · Space group: I-42d (#122)

Basic Information

Formula
NaIrCl2
Alex-ID
agm002865633
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
189.95
ų
Cell a
5.1615
Å
Cell b
5.1615
Å
Cell c
8.0096
Å
α angle
71.20
°
β angle
71.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaIrCl2
Na
2.00 · 25.0%
Ir
2.00 · 25.0%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.9104
eV/atom
Formation energy
-0.4517
eV/atom
Corrected total energy
-28.9892
eV
Raw total energy
-28.9892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1820
eV
DOS at Fermi level
1.6123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

IrCl3 Ir NaCl

Computed at

2016-01-28 21:38:19

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: agm002865633).

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 agm002865633
data_agm002865633
_cell_length_a     5.16154
_cell_length_b     5.16154
_cell_length_c     8.00961
_cell_angle_alpha  71.20344
_cell_angle_beta   71.20344
_cell_angle_gamma  90.00000
_cell_volume       189.94677
_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 0.50000 0.00000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.75000 0.25000 0.50000 1.00000
  Cl1 Cl 0.69433 0.12500 0.25000 1.00000
  Cl2 Cl 0.05567 0.62500 0.25000 1.00000
  Cl3 Cl 0.37500 0.30567 0.75000 1.00000
  Cl4 Cl 0.87500 0.94433 0.75000 1.00000
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