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FeBO3

Alexandria ALEX

Alex-ID: agm005759624 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
FeBO3
Alex-ID
agm005759624
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
227.56
ų
Cell a
4.7345
Å
Cell b
5.0789
Å
Cell c
9.4840
Å
α angle
90.00
°
β angle
86.23
°
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
0.0779
eV/atom
Formation energy
-2.2466
eV/atom
Corrected total energy
-164.9908
eV
Raw total energy
-145.6313
eV

Electronic Structure

Indirect band gap
1.7403
eV
Direct band gap
1.7430
eV
DOS at Fermi level
0.0000
Total magnetisation
19.9998
μB

Additional Information

Prototype ID

ABC3_7362_spg14

Decomposition

Fe3BO6 B2O3

Computed at

2023-07-02 22:20:33.982414

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: agm005759624).

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 agm005759624
data_agm005759624
_cell_length_a     4.73447
_cell_length_b     5.07889
_cell_length_c     9.48402
_cell_angle_alpha  90.00000
_cell_angle_beta   86.22612
_cell_angle_gamma  90.00000
_cell_volume       227.55678
_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 0.01916 0.35511 0.28305 1.00000
  Fe2 Fe 0.48084 0.85511 0.21695 1.00000
  Fe3 Fe 0.98084 0.64489 0.71695 1.00000
  Fe4 Fe 0.51916 0.14489 0.78305 1.00000
  B1 B 0.51528 0.40401 0.09555 1.00000
  B2 B 0.98472 0.90401 0.40445 1.00000
  B3 B 0.48472 0.59599 0.90445 1.00000
  B4 B 0.01528 0.09599 0.59555 1.00000
  O1 O 0.82699 0.29704 0.65685 1.00000
  O2 O 0.67301 0.79704 0.84315 1.00000
  O3 O 0.17301 0.70296 0.34315 1.00000
  O4 O 0.32699 0.20296 0.15685 1.00000
  O5 O 0.20667 0.98775 0.69476 1.00000
  O6 O 0.29333 0.48775 0.80524 1.00000
  O7 O 0.79333 0.01225 0.30524 1.00000
  O8 O 0.70667 0.51225 0.19476 1.00000
  O9 O 0.14525 0.15366 0.45138 1.00000
  O10 O 0.35475 0.65366 0.04862 1.00000
  O11 O 0.85475 0.84634 0.54862 1.00000
  O12 O 0.64525 0.34634 0.95138 1.00000
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