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Co3Cu3O8

Alexandria ALEX

Alex-ID: agm071345697 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Co3Cu3O8
Alex-ID
agm071345697
Elements
3
Sites
56
Space group
P4_332 (#212)
Crystal system
cubic
Volume
574.25
ų
Cell a
8.3119
Å
Cell b
8.3119
Å
Cell c
8.3119
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3Cu3O8
Co
12.00 · 21.4%
Cu
12.00 · 21.4%
O
32.00 · 57.1%

Energy & Stability

Energy above hull
0.0897
eV/atom
Formation energy
-1.0417
eV/atom
Corrected total energy
-352.4030
eV
Raw total energy
-307.4417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
39.4726
Total magnetisation
44.4014
μB

Additional Information

Prototype ID

A3B3C8_12_spg212

Decomposition

Cu5O6 CuO5 Co3O4

Computed at

2024-09-10 09:21:55.746722

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: agm071345697).

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 agm071345697
data_agm071345697
_cell_length_a     8.31192
_cell_length_b     8.31192
_cell_length_c     8.31192
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       574.25372
_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
  Co1 Co 0.25108 0.75108 0.74892 1.00000
  Co2 Co 0.74892 0.25108 0.75108 1.00000
  Co3 Co 0.75108 0.74892 0.25108 1.00000
  Co4 Co 0.24892 0.24892 0.24892 1.00000
  Co5 Co 0.49892 0.99892 0.50108 1.00000
  Co6 Co 0.99892 0.50108 0.49892 1.00000
  Co7 Co 0.50108 0.49892 0.99892 1.00000
  Co8 Co 0.00108 0.00108 0.00108 1.00000
  Co9 Co 0.87500 0.37500 0.12500 1.00000
  Co10 Co 0.12500 0.87500 0.37500 1.00000
  Co11 Co 0.37500 0.12500 0.87500 1.00000
  Co12 Co 0.62500 0.62500 0.62500 1.00000
  Cu1 Cu 0.12667 0.12333 0.62500 1.00000
  Cu2 Cu 0.87333 0.62333 0.87500 1.00000
  Cu3 Cu 0.62333 0.87500 0.87333 1.00000
  Cu4 Cu 0.37667 0.37500 0.62667 1.00000
  Cu5 Cu 0.37500 0.62667 0.37667 1.00000
  Cu6 Cu 0.62500 0.12667 0.12333 1.00000
  Cu7 Cu 0.62667 0.37667 0.37500 1.00000
  Cu8 Cu 0.37333 0.87667 0.12500 1.00000
  Cu9 Cu 0.12333 0.62500 0.12667 1.00000
  Cu10 Cu 0.87667 0.12500 0.37333 1.00000
  Cu11 Cu 0.87500 0.87333 0.62333 1.00000
  Cu12 Cu 0.12500 0.37333 0.87667 1.00000
  O1 O 0.39430 0.61789 0.61945 1.00000
  O2 O 0.60570 0.11789 0.88055 1.00000
  O3 O 0.11789 0.88055 0.60570 1.00000
  O4 O 0.88211 0.38055 0.89430 1.00000
  O5 O 0.38055 0.89430 0.88211 1.00000
  O6 O 0.61945 0.39430 0.61789 1.00000
  O7 O 0.89430 0.88211 0.38055 1.00000
  O8 O 0.10570 0.38211 0.11945 1.00000
  O9 O 0.61789 0.61945 0.39430 1.00000
  O10 O 0.38211 0.11945 0.10570 1.00000
  O11 O 0.88055 0.60570 0.11789 1.00000
  O12 O 0.11945 0.10570 0.38211 1.00000
  O13 O 0.63211 0.85570 0.63055 1.00000
  O14 O 0.13211 0.64430 0.36945 1.00000
  O15 O 0.36789 0.35570 0.86945 1.00000
  O16 O 0.86789 0.14430 0.13055 1.00000
  O17 O 0.64430 0.36945 0.13211 1.00000
  O18 O 0.35570 0.86945 0.36789 1.00000
  O19 O 0.85570 0.63055 0.63211 1.00000
  O20 O 0.14430 0.13055 0.86789 1.00000
  O21 O 0.36945 0.13211 0.64430 1.00000
  O22 O 0.86945 0.36789 0.35570 1.00000
  O23 O 0.63055 0.63211 0.85570 1.00000
  O24 O 0.13055 0.86789 0.14430 1.00000
  O25 O 0.63421 0.13421 0.36579 1.00000
  O26 O 0.36579 0.63421 0.13421 1.00000
  O27 O 0.13421 0.36579 0.63421 1.00000
  O28 O 0.86579 0.86579 0.86579 1.00000
  O29 O 0.11579 0.61579 0.88421 1.00000
  O30 O 0.61579 0.88421 0.11579 1.00000
  O31 O 0.88421 0.11579 0.61579 1.00000
  O32 O 0.38421 0.38421 0.38421 1.00000
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