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Na2IrCl8

Alexandria ALEX

Alex-ID: agm003532063 · Space group: C2/m (#12)

Basic Information

Formula
Na2IrCl8
Alex-ID
agm003532063
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.07
ų
Cell a
4.7444
Å
Cell b
6.3530
Å
Cell c
10.1949
Å
α angle
78.12
°
β angle
103.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2IrCl8
Na
2.00 · 18.2%
Ir
1.00 · 9.1%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.3024
eV/atom
Formation energy
-0.9755
eV/atom
Corrected total energy
-32.2607
eV
Raw total energy
-32.2607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
10.1946
Total magnetisation
1.0629
μB

Additional Information

Prototype ID

AB2C8_767_spg12

Decomposition

IrCl4 NaCl5 Na2IrCl6

Computed at

2022-03-15 23:36:26.604470

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: agm003532063).

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 agm003532063
data_agm003532063
_cell_length_a     4.74441
_cell_length_b     6.35297
_cell_length_c     10.19487
_cell_angle_alpha  78.11552
_cell_angle_beta   103.45526
_cell_angle_gamma  90.00000
_cell_volume       292.07349
_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 0.78586 0.25961 0.57172 1.00000
  Na2 Na 0.21414 0.74039 0.42828 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.43439 0.73413 0.86879 1.00000
  Cl2 Cl 0.60210 0.74435 0.20420 1.00000
  Cl3 Cl 0.78058 0.71859 0.56116 1.00000
  Cl4 Cl 0.03986 0.16500 0.07972 1.00000
  Cl5 Cl 0.21942 0.28141 0.43884 1.00000
  Cl6 Cl 0.39790 0.25565 0.79580 1.00000
  Cl7 Cl 0.56561 0.26587 0.13121 1.00000
  Cl8 Cl 0.96014 0.83500 0.92028 1.00000
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