Navigation

HEAS Data Platform · Materials Science Database

NaCd2IrO5

Alexandria ALEX

Alex-ID: agm005177771 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
NaCd2IrO5
Alex-ID
agm005177771
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
123.39
ų
Cell a
3.6951
Å
Cell b
5.8147
Å
Cell c
6.6969
Å
α angle
115.73
°
β angle
106.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCd2IrO5
Na
1.00 · 11.1%
Cd
2.00 · 22.2%
Ir
1.00 · 11.1%
O
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1922
eV/atom
Formation energy
-1.2344
eV/atom
Corrected total energy
-47.9276
eV
Raw total energy
-44.4162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
5.5067
Total magnetisation
0.6702
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

Na3Cd2IrO6 Cd2Ir2O7 CdO

Computed at

2023-01-17 13:48:54.025159

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: agm005177771).

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 agm005177771
data_agm005177771
_cell_length_a     3.69515
_cell_length_b     5.81465
_cell_length_c     6.69689
_cell_angle_alpha  115.73000
_cell_angle_beta   106.01476
_cell_angle_gamma  90.00000
_cell_volume       123.39452
_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 0.00000 0.50000 0.00000 1.00000
  Cd1 Cd 0.22709 0.22709 0.45417 1.00000
  Cd2 Cd 0.77291 0.77291 0.54583 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  O1 O 0.63326 0.90536 0.26652 1.00000
  O2 O 0.36674 0.09464 0.73348 1.00000
  O3 O 0.36674 0.63884 0.73348 1.00000
  O4 O 0.63326 0.36116 0.26652 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
Get direct link