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Cr5CoO8

Alexandria ALEX

Alex-ID: agm006117538 · Space group: F-43m (#216)

Basic Information

Formula
Cr5CoO8
Alex-ID
agm006117538
Elements
3
Sites
14
Space group
F-43m (#216)
Crystal system
cubic
Volume
153.50
ų
Cell a
6.0099
Å
Cell b
6.0100
Å
Cell c
6.0100
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5CoO8
Cr
5.00 · 35.7%
Co
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.4008
eV/atom
Formation energy
-1.8003
eV/atom
Corrected total energy
-120.1112
eV
Raw total energy
-102.5538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9391
Total magnetisation
-11.0000
μB

Additional Information

Prototype ID

AB5C8_44_spg216

Decomposition

Cr2CoO4 Cr2O3 Co

Computed at

2023-08-11 05:13:51.748192

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: agm006117538).

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 agm006117538
data_agm006117538
_cell_length_a     6.00995
_cell_length_b     6.00995
_cell_length_c     6.00995
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       153.49620
_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 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.62499 0.62499 0.12503 1.00000
  Cr3 Cr 0.62499 0.62499 0.62499 1.00000
  Cr4 Cr 0.12503 0.62499 0.62499 1.00000
  Cr5 Cr 0.62499 0.12503 0.62499 1.00000
  Co1 Co 0.25000 0.25000 0.25000 1.00000
  O1 O 0.38606 0.84181 0.38606 1.00000
  O2 O 0.84181 0.38606 0.38606 1.00000
  O3 O 0.38606 0.38606 0.38606 1.00000
  O4 O 0.38606 0.38606 0.84181 1.00000
  O5 O 0.86220 0.86220 0.41339 1.00000
  O6 O 0.41339 0.86220 0.86220 1.00000
  O7 O 0.86220 0.86220 0.86220 1.00000
  O8 O 0.86220 0.41339 0.86220 1.00000
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