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LiFe2(BO3)2

Alexandria ALEX

Alex-ID: agm005274241 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiFe2(BO3)2
Alex-ID
agm005274241
Elements
4
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
243.24
ų
Cell a
5.2218
Å
Cell b
5.2172
Å
Cell c
10.2147
Å
α angle
90.35
°
β angle
90.69
°
γ angle
119.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiFe2(BO3)2
Li
2.00 · 9.1%
Fe
4.00 · 18.2%
B
4.00 · 18.2%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-2.3351
eV/atom
Corrected total energy
-175.2585
eV
Raw total energy
-155.8991
eV

Electronic Structure

Indirect band gap
1.1614
eV
Direct band gap
1.2027
eV
DOS at Fermi level
-0.0133
Total magnetisation
18.0212
μB

Additional Information

Prototype ID

AB2C2D6_982_spg1

Decomposition

Li3B7O12 Li3Fe(BO3)2 Fe3BO5 Fe2O3

Computed at

2023-05-09 02:11:32.542675

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: agm005274241).

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 agm005274241
data_agm005274241
_cell_length_a     5.22175
_cell_length_b     5.21717
_cell_length_c     10.21471
_cell_angle_alpha  90.35143
_cell_angle_beta   90.68681
_cell_angle_gamma  119.04617
_cell_volume       243.23753
_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
  Li1 Li 0.66068 0.65812 0.60664 1.00000
  Li2 Li 0.34247 0.34079 0.91381 1.00000
  Fe1 Fe 0.00914 0.67164 0.36772 1.00000
  Fe2 Fe 0.31909 0.00725 0.13492 1.00000
  Fe3 Fe 0.67832 0.98810 0.88891 1.00000
  Fe4 Fe 0.99968 0.32896 0.63482 1.00000
  B1 B 0.99505 0.33913 0.12444 1.00000
  B2 B 0.67004 0.00685 0.39524 1.00000
  B3 B 0.33865 0.99965 0.63016 1.00000
  B4 B 0.00288 0.66082 0.86766 1.00000
  O1 O 0.89922 0.28374 0.43668 1.00000
  O2 O 0.72969 0.10955 0.08513 1.00000
  O3 O 0.99883 0.58714 0.18424 1.00000
  O4 O 0.40915 0.98665 0.35334 1.00000
  O5 O 0.73214 0.64084 0.85958 1.00000
  O6 O 0.71073 0.76799 0.40793 1.00000
  O7 O 0.32667 0.25676 0.63141 1.00000
  O8 O 0.25263 0.34069 0.10214 1.00000
  O9 O 0.59971 0.99697 0.65847 1.00000
  O10 O 0.02685 0.40901 0.82842 1.00000
  O11 O 0.25117 0.91130 0.90892 1.00000
  O12 O 0.08834 0.73410 0.59865 1.00000
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