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Na2IrBr

Alexandria ALEX

Alex-ID: agm002863301 · Space group: I-42d (#122)

Basic Information

Formula
Na2IrBr
Alex-ID
agm002863301
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
175.22
ų
Cell a
8.0384
Å
Cell b
8.0384
Å
Cell c
6.2977
Å
α angle
50.34
°
β angle
50.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2IrBr
Na
4.00 · 50.0%
Ir
2.00 · 25.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0748
eV/atom
Formation energy
0.2941
eV/atom
Corrected total energy
-23.9907
eV
Raw total energy
-23.9907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
6.3117
Total magnetisation
0.1241
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Na Ir NaBr

Computed at

2017-01-01 09:59:33

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: agm002863301).

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 agm002863301
data_agm002863301
_cell_length_a     8.03837
_cell_length_b     8.03837
_cell_length_c     6.29768
_cell_angle_alpha  50.34225
_cell_angle_beta   50.34225
_cell_angle_gamma  90.00000
_cell_volume       175.21542
_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 0.61632 0.12500 0.25000 1.00000
  Na2 Na 0.13368 0.62500 0.25000 1.00000
  Na3 Na 0.37500 0.38368 0.75000 1.00000
  Na4 Na 0.87500 0.86632 0.75000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.75000 0.25000 0.50000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.25000 0.75000 0.50000 1.00000
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