Cr3(CoO4)2

Alexandria ALEX

Alex-ID: agm071345075 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

Cr3(CoO4)2

Alex-ID

agm071345075

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

588.48

Å³

Cell a

8.3800

Cell b

8.3800

Cell c

8.3800

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cr3(CoO4)2

12.00 · 23.1%

8.00 · 15.4%

32.00 · 61.5%

Energy & Stability

Energy above hull

0.0845

eV/atom

Formation energy

-1.8049

eV/atom

Corrected total energy

-424.9880

Raw total energy

-363.3667

Electronic Structure

Indirect band gap

0.4051

Direct band gap

0.4226

DOS at Fermi level

1.4414

Total magnetisation

47.9534

μB

Additional Information

Prototype ID

A2B3C8_17_spg212

Decomposition

Cr2CoO4 Co3O4 CrO2

Computed at

2024-09-10 09:37:45.938456

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: agm071345075).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm071345075
data_agm071345075
_cell_length_a     8.37998
_cell_length_b     8.37998
_cell_length_c     8.37998
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       588.47598
_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
  Cr1 Cr 0.12500 0.62884 0.62116 1.00000
  Cr2 Cr 0.12116 0.37500 0.37116 1.00000
  Cr3 Cr 0.12884 0.87884 0.87500 1.00000
  Cr4 Cr 0.87116 0.37884 0.62500 1.00000
  Cr5 Cr 0.37884 0.62500 0.87116 1.00000
  Cr6 Cr 0.62116 0.12500 0.62884 1.00000
  Cr7 Cr 0.87884 0.87500 0.12884 1.00000
  Cr8 Cr 0.37116 0.12116 0.37500 1.00000
  Cr9 Cr 0.62884 0.62116 0.12500 1.00000
  Cr10 Cr 0.87500 0.12884 0.87884 1.00000
  Cr11 Cr 0.37500 0.37116 0.12116 1.00000
  Cr12 Cr 0.62500 0.87116 0.37884 1.00000
  Co1 Co 0.75241 0.75241 0.75241 1.00000
  Co2 Co 0.50241 0.99759 0.00241 1.00000
  Co3 Co 0.99759 0.00241 0.50241 1.00000
  Co4 Co 0.00241 0.50241 0.99759 1.00000
  Co5 Co 0.25241 0.74759 0.24759 1.00000
  Co6 Co 0.74759 0.24759 0.25241 1.00000
  Co7 Co 0.24759 0.25241 0.74759 1.00000
  Co8 Co 0.49759 0.49759 0.49759 1.00000
  O1 O 0.60692 0.64563 0.35429 1.00000
  O2 O 0.10692 0.85437 0.64571 1.00000
  O3 O 0.64563 0.35429 0.60692 1.00000
  O4 O 0.35437 0.85429 0.89308 1.00000
  O5 O 0.35429 0.60692 0.64563 1.00000
  O6 O 0.14571 0.39308 0.14563 1.00000
  O7 O 0.85692 0.10429 0.10437 1.00000
  O8 O 0.35692 0.39571 0.89563 1.00000
  O9 O 0.14308 0.60429 0.39563 1.00000
  O10 O 0.39571 0.89563 0.35692 1.00000
  O11 O 0.39563 0.14308 0.60429 1.00000
  O12 O 0.89563 0.35692 0.39571 1.00000
  O13 O 0.10429 0.10437 0.85692 1.00000
  O14 O 0.10437 0.85692 0.10429 1.00000
  O15 O 0.60429 0.39563 0.14308 1.00000
  O16 O 0.89571 0.60437 0.64308 1.00000
  O17 O 0.60437 0.64308 0.89571 1.00000
  O18 O 0.64571 0.10692 0.85437 1.00000
  O19 O 0.85429 0.89308 0.35437 1.00000
  O20 O 0.14563 0.14571 0.39308 1.00000
  O21 O 0.88955 0.88955 0.88955 1.00000
  O22 O 0.63955 0.86045 0.13955 1.00000
  O23 O 0.13955 0.63955 0.86045 1.00000
  O24 O 0.86045 0.13955 0.63955 1.00000
  O25 O 0.61045 0.11045 0.38955 1.00000
  O26 O 0.38955 0.61045 0.11045 1.00000
  O27 O 0.11045 0.38955 0.61045 1.00000
  O28 O 0.36045 0.36045 0.36045 1.00000
  O29 O 0.64308 0.89571 0.60437 1.00000
  O30 O 0.39308 0.14563 0.14571 1.00000
  O31 O 0.89308 0.35437 0.85429 1.00000
  O32 O 0.85437 0.64571 0.10692 1.00000

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