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SrCo3Cu3IrO12

Alexandria ALEX

Alex-ID: agm010458396 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
SrCo3Cu3IrO12
Alex-ID
agm010458396
Elements
5
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
206.47
ų
Cell a
6.4513
Å
Cell b
6.4513
Å
Cell c
6.4513
Å
α angle
109.50
°
β angle
109.50
°
γ angle
109.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCo3Cu3IrO12
Sr
1.00 · 5.0%
Co
3.00 · 15.0%
Cu
3.00 · 15.0%
Ir
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-1.3524
eV/atom
Corrected total energy
-130.9485
eV
Raw total energy
-116.8990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7218
Total magnetisation
6.4358
μB

Additional Information

Prototype ID

ABC3D3E12_7_spg148

Decomposition

CuIrO4 Sr(CuO2)2 Co3O4

Computed at

2024-05-04 16:10:35.963952

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: agm010458396).

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 agm010458396
data_agm010458396
_cell_length_a     6.45133
_cell_length_b     6.45133
_cell_length_c     6.45133
_cell_angle_alpha  109.50043
_cell_angle_beta   109.50043
_cell_angle_gamma  109.50043
_cell_volume       206.46969
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Cu3 Cu 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  O1 O 0.67908 0.51850 0.82278 1.00000
  O2 O 0.32092 0.48150 0.17722 1.00000
  O3 O 0.82278 0.67908 0.51850 1.00000
  O4 O 0.17722 0.32092 0.48150 1.00000
  O5 O 0.48150 0.17722 0.32092 1.00000
  O6 O 0.51850 0.82278 0.67908 1.00000
  O7 O 0.68831 0.86074 0.17864 1.00000
  O8 O 0.31169 0.13926 0.82136 1.00000
  O9 O 0.17864 0.68831 0.86074 1.00000
  O10 O 0.82136 0.31169 0.13926 1.00000
  O11 O 0.13926 0.82136 0.31169 1.00000
  O12 O 0.86074 0.17864 0.68831 1.00000
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