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Cd3IrO6

Alexandria ALEX

Alex-ID: agm005992190 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Cd3IrO6
Alex-ID
agm005992190
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
280.19
ų
Cell a
6.5439
Å
Cell b
6.5439
Å
Cell c
6.5439
Å
α angle
90.53
°
β angle
90.53
°
γ angle
90.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3IrO6
Cd
6.00 · 30.0%
Ir
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-1.2636
eV/atom
Corrected total energy
-108.0331
eV
Raw total energy
-99.6056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0260
eV
DOS at Fermi level
9.9385
Total magnetisation
5.0483
μB

Additional Information

Prototype ID

AB3C6_17_spg148

Decomposition

Cd2Ir2O7 CdO4 CdO

Computed at

2023-09-19 06:57:42

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: agm005992190).

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 agm005992190
data_agm005992190
_cell_length_a     6.54386
_cell_length_b     6.54386
_cell_length_c     6.54386
_cell_angle_alpha  90.52632
_cell_angle_beta   90.52633
_cell_angle_gamma  90.52632
_cell_volume       280.18617
_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 0.44960 0.93897 0.75125 1.00000
  Cd2 Cd 0.93897 0.75125 0.44960 1.00000
  Cd3 Cd 0.24875 0.55040 0.06103 1.00000
  Cd4 Cd 0.75125 0.44960 0.93897 1.00000
  Cd5 Cd 0.06103 0.24875 0.55040 1.00000
  Cd6 Cd 0.55040 0.06103 0.24875 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  O1 O 0.28337 0.93053 0.06579 1.00000
  O2 O 0.06947 0.93421 0.71663 1.00000
  O3 O 0.58208 0.78456 0.45370 1.00000
  O4 O 0.93421 0.71663 0.06947 1.00000
  O5 O 0.45370 0.58208 0.78456 1.00000
  O6 O 0.21544 0.54630 0.41792 1.00000
  O7 O 0.78456 0.45370 0.58208 1.00000
  O8 O 0.54630 0.41792 0.21544 1.00000
  O9 O 0.06579 0.28337 0.93053 1.00000
  O10 O 0.41792 0.21544 0.54630 1.00000
  O11 O 0.93053 0.06579 0.28337 1.00000
  O12 O 0.71663 0.06947 0.93421 1.00000
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