Navigation

HEAS Data Platform · Materials Science Database

IrN7ClO6

Alexandria ALEX

Alex-ID: agm005233012 · Space group: I4 (#79)

Basic Information

Formula
IrN7ClO6
Alex-ID
agm005233012
Elements
4
Sites
15
Space group
I4 (#79)
Crystal system
tetragonal
Volume
312.76
ų
Cell a
7.5149
Å
Cell b
7.5149
Å
Cell c
7.5149
Å
α angle
116.86
°
β angle
116.86
°
γ angle
95.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrN7ClO6
Ir
1.00 · 6.7%
N
7.00 · 46.7%
Cl
1.00 · 6.7%
O
6.00 · 40.0%

Energy & Stability

Energy above hull
1.3602
eV/atom
Formation energy
0.6873
eV/atom
Corrected total energy
-85.2223
eV
Raw total energy
-81.0086
eV

Electronic Structure

Indirect band gap
0.2057
eV
Direct band gap
0.2250
eV
DOS at Fermi level
7.1690
Total magnetisation
8.8468
μB

Additional Information

Prototype ID

ABC6D7_13_spg79

Decomposition

N2O NO2 N2Cl IrO2

Computed at

2023-05-06 23:50:33.978671

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: agm005233012).

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 agm005233012
data_agm005233012
_cell_length_a     7.51494
_cell_length_b     7.51494
_cell_length_c     7.51494
_cell_angle_alpha  116.85993
_cell_angle_beta   116.85993
_cell_angle_gamma  95.53065
_cell_volume       312.76247
_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
  Ir1 Ir 0.82424 0.82424 0.00000 1.00000
  N1 N 0.65322 0.65322 0.00000 1.00000
  N2 N 0.07187 0.00856 0.33429 1.00000
  N3 N 0.67427 0.73758 0.66571 1.00000
  N4 N 0.73758 0.07187 0.06331 1.00000
  N5 N 0.00856 0.67427 0.93669 1.00000
  N6 N 0.11978 0.61978 0.50000 1.00000
  N7 N 0.61978 0.11978 0.50000 1.00000
  Cl1 Cl 0.08373 0.08373 0.00000 1.00000
  O1 O 0.24383 0.74383 0.50000 1.00000
  O2 O 0.74383 0.24383 0.50000 1.00000
  O3 O 0.18851 0.51467 0.58792 1.00000
  O4 O 0.92675 0.60059 0.41208 1.00000
  O5 O 0.60059 0.18851 0.67384 1.00000
  O6 O 0.51467 0.92675 0.32616 1.00000
Get direct link