Navigation

HEAS Data Platform · Materials Science Database

CoBO3

Alexandria ALEX

Alex-ID: agm005506369 · Space group: P-1 (#2)

Basic Information

Formula
CoBO3
Alex-ID
agm005506369
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
123.62
ų
Cell a
4.8632
Å
Cell b
5.3516
Å
Cell c
5.5365
Å
α angle
86.14
°
β angle
107.11
°
γ angle
115.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoBO3
Co
2.00 · 20.0%
B
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
-2.0086
eV/atom
Corrected total energy
-77.4373
eV
Raw total energy
-69.4756
eV

Electronic Structure

Indirect band gap
1.1792
eV
Direct band gap
1.2662
eV
DOS at Fermi level
-0.0030
Total magnetisation
7.9989
μB

Additional Information

Prototype ID

ABC3_4774_spg2

Decomposition

CoB4O7 Co3O4 CoO8

Computed at

2023-03-19 17:07:39.734254

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: agm005506369).

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 agm005506369
data_agm005506369
_cell_length_a     4.86315
_cell_length_b     5.35163
_cell_length_c     5.53652
_cell_angle_alpha  86.14483
_cell_angle_beta   107.11296
_cell_angle_gamma  115.85452
_cell_volume       123.61539
_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 0.93537 0.35402 0.74240 1.00000
  Co2 Co 0.06463 0.64598 0.25760 1.00000
  B1 B 0.61865 0.71130 0.74314 1.00000
  B2 B 0.38135 0.28870 0.25686 1.00000
  O1 O 0.29493 0.58446 0.61667 1.00000
  O2 O 0.77046 0.55841 0.88512 1.00000
  O3 O 0.79419 0.98856 0.72425 1.00000
  O4 O 0.20581 0.01144 0.27575 1.00000
  O5 O 0.22954 0.44159 0.11488 1.00000
  O6 O 0.70507 0.41554 0.38333 1.00000
Get direct link