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Cu(IrO3)2

Alexandria ALEX

Alex-ID: agm005648262 · Space group: P321 (#150)

Alexandria Database API

Basic Information

Formula
Cu(IrO3)2
Alex-ID
agm005648262
Elements
3
Sites
27
Space group
P321 (#150)
Crystal system
trigonal
Volume
281.62
ų
Cell a
4.3155
Å
Cell b
8.6807
Å
Cell c
8.6807
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(IrO3)2
Cu
3.00 · 11.1%
Ir
6.00 · 22.2%
O
18.00 · 66.7%

Energy & Stability

Energy above hull
0.0682
eV/atom
Formation energy
-1.0819
eV/atom
Corrected total energy
-184.1054
eV
Raw total energy
-171.4642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.1291
Total magnetisation
0.0032
μB

Additional Information

Prototype ID

AB2C6_119_spg150

Decomposition

Cu(IrO3)2

Computed at

2023-07-09 00:58:26.412817

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: agm005648262).

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 agm005648262
data_agm005648262
_cell_length_a     4.31548
_cell_length_b     8.68071
_cell_length_c     8.68071
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.62400
_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
  Cu1 Cu 0.49967 0.33333 0.66667 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Cu3 Cu 0.50033 0.66667 0.33333 1.00000
  Ir1 Ir 0.00000 0.65293 0.65293 1.00000
  Ir2 Ir 0.50000 0.31956 0.31956 1.00000
  Ir3 Ir 0.00000 0.00000 0.34707 1.00000
  Ir4 Ir 0.50000 0.68044 0.00000 1.00000
  Ir5 Ir 0.50000 0.00000 0.68044 1.00000
  Ir6 Ir 0.00000 0.34707 1.00000 1.00000
  O1 O 0.24187 0.77590 0.88086 1.00000
  O2 O 0.74674 0.55672 0.77588 1.00000
  O3 O 0.25344 0.43382 0.54301 1.00000
  O4 O 0.25344 0.45699 0.89080 1.00000
  O5 O 0.74674 0.21916 0.44328 1.00000
  O6 O 0.24187 0.10496 0.22410 1.00000
  O7 O 0.74674 0.22412 0.78084 1.00000
  O8 O 0.75813 0.89504 0.11914 1.00000
  O9 O 0.25344 0.10920 0.56618 1.00000
  O10 O 0.24187 0.11914 0.89504 1.00000
  O11 O 0.25326 0.78084 0.22412 1.00000
  O12 O 0.74656 0.89080 0.45699 1.00000
  O13 O 0.74656 0.56618 0.10920 1.00000
  O14 O 0.25326 0.77588 0.55672 1.00000
  O15 O 0.75813 0.88086 0.77590 1.00000
  O16 O 0.25326 0.44328 0.21916 1.00000
  O17 O 0.74656 0.54301 0.43382 1.00000
  O18 O 0.75813 0.22410 0.10496 1.00000
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