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Fe(BO)6

Alexandria ALEX

Alex-ID: agm005258664 · Space group: C2/m (#12)

Basic Information

Formula
Fe(BO)6
Alex-ID
agm005258664
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.35
ų
Cell a
5.7123
Å
Cell b
5.7123
Å
Cell c
3.9093
Å
α angle
74.53
°
β angle
74.53
°
γ angle
113.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(BO)6
Fe
1.00 · 7.7%
B
6.00 · 46.2%
O
6.00 · 46.2%

Energy & Stability

Energy above hull
0.8003
eV/atom
Formation energy
-1.4277
eV/atom
Corrected total energy
-96.8370
eV
Raw total energy
-89.8902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0310
eV
DOS at Fermi level
0.7507
Total magnetisation
3.8198
μB

Additional Information

Prototype ID

AB6C6_55_spg12

Decomposition

B6O FeB B2O3

Computed at

2023-05-06 12:52:02.384758

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: agm005258664).

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 agm005258664
data_agm005258664
_cell_length_a     5.71230
_cell_length_b     5.71230
_cell_length_c     3.90933
_cell_angle_alpha  74.53343
_cell_angle_beta   74.53343
_cell_angle_gamma  113.38726
_cell_volume       102.34836
_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 0.00000 0.00000 0.00000 1.00000
  B1 B 0.62843 0.62843 0.71840 1.00000
  B2 B 0.37157 0.37157 0.28160 1.00000
  B3 B 0.91992 0.41946 0.85826 1.00000
  B4 B 0.08008 0.58054 0.14174 1.00000
  B5 B 0.41946 0.91992 0.85826 1.00000
  B6 B 0.58054 0.08008 0.14174 1.00000
  O1 O 0.87830 0.60791 0.52827 1.00000
  O2 O 0.12170 0.39209 0.47173 1.00000
  O3 O 0.35823 0.35823 0.91921 1.00000
  O4 O 0.39209 0.12170 0.47173 1.00000
  O5 O 0.64177 0.64177 0.08079 1.00000
  O6 O 0.60791 0.87830 0.52827 1.00000
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