Li3Fe2(BO4)2

Alexandria ALEX

Alex-ID: agm005246763 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula

Li3Fe2(BO4)2

Alex-ID

agm005246763

Elements

Sites

Space group

Pc (#7)

Crystal system

monoclinic

Volume

377.51

Å³

Cell a

5.1861

Cell b

6.7426

Cell c

10.9053

α angle

81.88

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li3Fe2(BO4)2

6.00 · 20.0%

4.00 · 13.3%

16.00 · 53.3%

Energy & Stability

Energy above hull

0.1084

eV/atom

Formation energy

-2.2266

eV/atom

Corrected total energy

-218.1724

Raw total energy

-196.0037

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0267

DOS at Fermi level

7.7318

Total magnetisation

17.9980

μB

Additional Information

Prototype ID

A2B2C3D8_32_spg7

Decomposition

Li3B7O12 Li3Fe(BO3)2 Fe2O3 LiO8

Computed at

2023-05-14 04:12:18.932889

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: agm005246763).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005246763
data_agm005246763
_cell_length_a     5.18608
_cell_length_b     6.74257
_cell_length_c     10.90532
_cell_angle_alpha  81.87627
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       377.50502
_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 0.10505 0.12097 0.21752 1.00000
  Li2 Li 0.89495 0.12097 0.71752 1.00000
  Li3 Li 0.41649 0.79032 0.07006 1.00000
  Li4 Li 0.58351 0.79032 0.57006 1.00000
  Li5 Li 0.61558 0.89309 0.28526 1.00000
  Li6 Li 0.38442 0.89309 0.78526 1.00000
  Fe1 Fe 0.90467 0.51168 0.15324 1.00000
  Fe2 Fe 0.41736 0.49950 0.34821 1.00000
  Fe3 Fe 0.09533 0.51168 0.65324 1.00000
  Fe4 Fe 0.58264 0.49950 0.84821 1.00000
  B1 B 0.56761 0.19671 0.07245 1.00000
  B2 B 0.43239 0.19671 0.57245 1.00000
  B3 B 0.07979 0.79104 0.42916 1.00000
  B4 B 0.92021 0.79104 0.92916 1.00000
  O1 O 0.43835 0.04558 0.14136 1.00000
  O2 O 0.56165 0.04558 0.64136 1.00000
  O3 O 0.80830 0.25994 0.10774 1.00000
  O4 O 0.19170 0.25994 0.60774 1.00000
  O5 O 0.53850 0.29132 0.46295 1.00000
  O6 O 0.46150 0.29132 0.96295 1.00000
  O7 O 0.13913 0.39875 0.27286 1.00000
  O8 O 0.86087 0.39875 0.77286 1.00000
  O9 O 0.61262 0.62837 0.21545 1.00000
  O10 O 0.38738 0.62837 0.71545 1.00000
  O11 O 0.06075 0.70548 0.03331 1.00000
  O12 O 0.93925 0.70548 0.53331 1.00000
  O13 O 0.34572 0.73694 0.42464 1.00000
  O14 O 0.65428 0.73694 0.92464 1.00000
  O15 O 0.96682 0.91344 0.33817 1.00000
  O16 O 0.03318 0.91344 0.83817 1.00000

Get direct link