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CoIrO4

Alexandria ALEX

Alex-ID: agm002364064 · Space group: I4_1md (#109)

Basic Information

Formula
CoIrO4
Alex-ID
agm002364064
Elements
3
Sites
12
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
125.38
ų
Cell a
5.4615
Å
Cell b
5.4615
Å
Cell c
5.4610
Å
α angle
109.32
°
β angle
109.32
°
γ angle
109.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoIrO4
Ir
2.00 · 16.7%
Co
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2730
eV/atom
Corrected total energy
-86.9115
eV
Raw total energy
-77.5452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.0423
Total magnetisation
4.0677
μB

Additional Information

Prototype ID

ABC4_22_spg109

Decomposition

CoIrO4

Computed at

2019-02-28 07:09:11

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: agm002364064).

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 agm002364064
data_agm002364064
_cell_length_a     5.46148
_cell_length_b     5.46148
_cell_length_c     5.46103
_cell_angle_alpha  109.32458
_cell_angle_beta   109.32446
_cell_angle_gamma  109.76874
_cell_volume       125.38462
_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 0.24534 0.74534 0.50000 1.00000
  Ir2 Ir 0.49534 0.49534 0.00000 1.00000
  Co1 Co 0.75857 0.25858 0.50000 1.00000
  Co2 Co 0.00857 0.00857 0.00000 1.00000
  O1 O 0.45261 0.25491 0.19783 1.00000
  O2 O 0.93811 0.74324 0.19496 1.00000
  O3 O 0.00478 0.30708 0.30218 1.00000
  O4 O 0.49315 0.79829 0.30505 1.00000
  O5 O 0.00491 0.70261 0.69782 1.00000
  O6 O 0.49324 0.18810 0.69495 1.00000
  O7 O 0.05708 0.25478 0.80218 1.00000
  O8 O 0.54829 0.74315 0.80504 1.00000
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