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FeBO3

Alexandria ALEX

Alex-ID: agm079727692 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
FeBO3
Alex-ID
agm079727692
Elements
3
Sites
20
Space group
P2_13 (#198)
Crystal system
cubic
Volume
191.78
ų
Cell a
5.7668
Å
Cell b
5.7668
Å
Cell c
5.7668
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeBO3
Fe
4.00 · 20.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0889
eV/atom
Formation energy
-2.2356
eV/atom
Corrected total energy
-164.7712
eV
Raw total energy
-145.4118
eV

Electronic Structure

Indirect band gap
1.7640
eV
Direct band gap
1.7640
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0745
μB

Additional Information

Prototype ID

ABC3_6074_spg62

Decomposition

Fe3BO6 B2O3

Computed at

2025-03-02 06:50:33

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: agm079727692).

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 agm079727692
data_agm079727692
_cell_length_a     5.76677
_cell_length_b     5.76677
_cell_length_c     5.76677
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.77713
_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
  Fe1 Fe 0.06101 0.06101 0.06101 1.00000
  Fe2 Fe 0.43899 0.93899 0.56101 1.00000
  Fe3 Fe 0.93899 0.56101 0.43899 1.00000
  Fe4 Fe 0.56101 0.43899 0.93899 1.00000
  B1 B 0.45498 0.45498 0.45498 1.00000
  B2 B 0.04502 0.54502 0.95498 1.00000
  B3 B 0.54502 0.95498 0.04502 1.00000
  B4 B 0.95498 0.04502 0.54502 1.00000
  O1 O 0.99717 0.21787 0.38342 1.00000
  O2 O 0.50283 0.78213 0.88342 1.00000
  O3 O 0.00283 0.71787 0.11658 1.00000
  O4 O 0.49717 0.28213 0.61658 1.00000
  O5 O 0.38342 0.99717 0.21787 1.00000
  O6 O 0.88342 0.50283 0.78213 1.00000
  O7 O 0.11658 0.00283 0.71787 1.00000
  O8 O 0.61658 0.49717 0.28213 1.00000
  O9 O 0.21787 0.38342 0.99717 1.00000
  O10 O 0.78213 0.88342 0.50283 1.00000
  O11 O 0.71787 0.11658 0.00283 1.00000
  O12 O 0.28213 0.61658 0.49717 1.00000
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