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Co3(BO3)2

Alexandria ALEX

Alex-ID: agm005277091 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
Co3(BO3)2
Alex-ID
agm005277091
Elements
3
Sites
22
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
214.29
ų
Cell a
4.5679
Å
Cell b
5.5256
Å
Cell c
8.4901
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3(BO3)2
Co
6.00 · 27.3%
B
4.00 · 18.2%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-2.0138
eV/atom
Corrected total energy
-173.2551
eV
Raw total energy
-153.5836
eV

Electronic Structure

Indirect band gap
2.0121
eV
Direct band gap
2.1971
eV
DOS at Fermi level
0.0000
Total magnetisation
17.9747
μB

Additional Information

Prototype ID

A2B3C6_1_spg58

Decomposition

Co4B6O13 CoO

Computed at

2022-12-12 19:55:47.640051

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: agm005277091).

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 agm005277091
data_agm005277091
_cell_length_a     4.56791
_cell_length_b     5.52564
_cell_length_c     8.49006
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.29444
_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 0.00000 0.00000 0.31563 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  Co3 Co 0.50000 0.50000 0.81563 1.00000
  Co4 Co 0.50000 0.50000 0.18437 1.00000
  Co5 Co 0.00000 0.00000 0.68437 1.00000
  Co6 Co 0.50000 0.00000 0.00000 1.00000
  B1 B 0.46082 0.24683 0.50000 1.00000
  B2 B 0.03918 0.74683 0.00000 1.00000
  B3 B 0.96082 0.25317 0.00000 1.00000
  B4 B 0.53918 0.75317 0.50000 1.00000
  O1 O 0.24607 0.81957 0.50000 1.00000
  O2 O 0.74607 0.68043 0.00000 1.00000
  O3 O 0.80569 0.20509 0.13882 1.00000
  O4 O 0.25393 0.31957 0.00000 1.00000
  O5 O 0.30569 0.29491 0.36118 1.00000
  O6 O 0.69431 0.70509 0.36118 1.00000
  O7 O 0.30569 0.29491 0.63882 1.00000
  O8 O 0.69431 0.70509 0.63882 1.00000
  O9 O 0.75393 0.18043 0.50000 1.00000
  O10 O 0.19431 0.79491 0.86118 1.00000
  O11 O 0.19431 0.79491 0.13882 1.00000
  O12 O 0.80569 0.20509 0.86118 1.00000
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