Navigation

HEAS Data Platform · Materials Science Database

Cd2Ni2IrO6

Alexandria ALEX

Alex-ID: agm004580924 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cd2Ni2IrO6
Alex-ID
agm004580924
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.10
ų
Cell a
5.3092
Å
Cell b
5.3092
Å
Cell c
5.7349
Å
α angle
99.45
°
β angle
99.45
°
γ angle
118.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Ni2IrO6
Cd
2.00 · 18.2%
Ni
2.00 · 18.2%
Ir
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0998
eV/atom
Formation energy
-1.0556
eV/atom
Corrected total energy
-63.6372
eV
Raw total energy
-55.0955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0415
eV
DOS at Fermi level
6.3771
Total magnetisation
4.9844
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

NiO CdO IrO2

Computed at

2022-06-24 18:06:04.420168

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: agm004580924).

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 agm004580924
data_agm004580924
_cell_length_a     5.30915
_cell_length_b     5.30915
_cell_length_c     5.73488
_cell_angle_alpha  99.45403
_cell_angle_beta   99.45403
_cell_angle_gamma  118.78327
_cell_volume       134.10277
_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
  Cd1 Cd 0.82753 0.17247 0.00000 1.00000
  Cd2 Cd 0.17247 0.82753 0.00000 1.00000
  Ni1 Ni 0.33818 0.66182 0.50000 1.00000
  Ni2 Ni 0.66182 0.33818 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  O1 O 0.75411 0.75411 0.70582 1.00000
  O2 O 0.05085 0.38364 0.70373 1.00000
  O3 O 0.24589 0.24589 0.29418 1.00000
  O4 O 0.38364 0.05085 0.70373 1.00000
  O5 O 0.94915 0.61636 0.29627 1.00000
  O6 O 0.61636 0.94915 0.29627 1.00000
Get direct link