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Cr2CoBiO6

Alexandria ALEX

Alex-ID: agm004953733 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Cr2CoBiO6
Alex-ID
agm004953733
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
112.53
ų
Cell a
5.2842
Å
Cell b
5.2842
Å
Cell c
5.5644
Å
α angle
61.65
°
β angle
61.65
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2CoBiO6
Cr
2.00 · 20.0%
Co
1.00 · 10.0%
Bi
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1504
eV/atom
Formation energy
-1.7954
eV/atom
Corrected total energy
-77.9551
eV
Raw total energy
-67.8413
eV

Electronic Structure

Indirect band gap
1.0054
eV
Direct band gap
1.1496
eV
DOS at Fermi level
-0.0029
Total magnetisation
5.9998
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Cr2CoO4 Cr2(Bi2O5)3 Cr(Bi7O12)2 Co3O4

Computed at

2023-01-14 20:08:38.738696

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: agm004953733).

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 agm004953733
data_agm004953733
_cell_length_a     5.28424
_cell_length_b     5.28421
_cell_length_c     5.56436
_cell_angle_alpha  61.65077
_cell_angle_beta   61.65058
_cell_angle_gamma  59.99883
_cell_volume       112.52661
_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 0.52167 0.52166 0.43504 1.00000
  Cr2 Cr 0.00790 0.00790 0.97629 1.00000
  Co1 Co 0.32434 0.32435 0.02693 1.00000
  Bi1 Bi 0.79261 0.79263 0.62217 1.00000
  O1 O 0.61072 0.24976 0.22648 1.00000
  O2 O 0.24976 0.91301 0.22648 1.00000
  O3 O 0.91302 0.61073 0.22647 1.00000
  O4 O 0.34924 0.71603 0.75845 1.00000
  O5 O 0.71604 0.17629 0.75845 1.00000
  O6 O 0.17629 0.34923 0.75845 1.00000
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