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Na2Ir(BrCl2)2

Alexandria ALEX

Alex-ID: agm004565313 · Space group: C2/m (#12)

Basic Information

Formula
Na2Ir(BrCl2)2
Alex-ID
agm004565313
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
237.52
ų
Cell a
6.8716
Å
Cell b
6.9994
Å
Cell c
6.9994
Å
α angle
60.27
°
β angle
59.72
°
γ angle
59.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ir(BrCl2)2
Na
2.00 · 22.2%
Ir
1.00 · 11.1%
Br
2.00 · 22.2%
Cl
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-1.2174
eV/atom
Corrected total energy
-30.8167
eV
Raw total energy
-30.8167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
7.6194
Total magnetisation
1.0009
μB

Additional Information

Prototype ID

AB2C2D4_264_spg12

Decomposition

IrBr3 IrCl3 NaCl Br

Computed at

2022-06-19 16:39:05.844794

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: agm004565313).

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 agm004565313
data_agm004565313
_cell_length_a     6.87160
_cell_length_b     6.99940
_cell_length_c     6.99940
_cell_angle_alpha  60.26697
_cell_angle_beta   59.72371
_cell_angle_gamma  59.72371
_cell_volume       237.51918
_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 0.30971 0.75472 0.75472 1.00000
  Na2 Na 0.69029 0.24528 0.24528 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.13475 0.23796 0.23796 1.00000
  Br2 Br 0.86525 0.76204 0.76204 1.00000
  Cl1 Cl 0.33021 0.70667 0.17699 1.00000
  Cl2 Cl 0.66979 0.82301 0.29333 1.00000
  Cl3 Cl 0.66979 0.29333 0.82301 1.00000
  Cl4 Cl 0.33021 0.17699 0.70667 1.00000
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