Li2MnFe(BO3)2

Alexandria ALEX

Alex-ID: agm005287312 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Li2MnFe(BO3)2

Alex-ID

agm005287312

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

251.34

Å³

Cell a

5.1825

Cell b

5.9857

Cell c

9.1459

α angle

104.05

β angle

89.96

γ angle

113.30

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li2MnFe(BO3)2

4.00 · 16.7%

2.00 · 8.3%

4.00 · 16.7%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0049

eV/atom

Formation energy

-2.4512

eV/atom

Corrected total energy

-187.9574

Raw total energy

-170.7023

Electronic Structure

Indirect band gap

3.0382

Direct band gap

3.0382

DOS at Fermi level

0.0000

Total magnetisation

17.8782

μB

Additional Information

Prototype ID

ABC2D2E6_16_spg2

Decomposition

LiFeBO3 LiMnBO3

Computed at

2022-12-12 20:57:34.674780

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: agm005287312).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005287312
data_agm005287312
_cell_length_a     5.18250
_cell_length_b     5.98567
_cell_length_c     9.14595
_cell_angle_alpha  104.04541
_cell_angle_beta   89.96323
_cell_angle_gamma  113.29712
_cell_volume       251.33967
_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 0.25578 0.67788 0.18749 1.00000
  Li2 Li 0.24423 0.32213 0.31252 1.00000
  Li3 Li 0.75816 0.67870 0.69014 1.00000
  Li4 Li 0.74184 0.32129 0.80984 1.00000
  Mn1 Mn 0.71408 0.23602 0.12114 1.00000
  Mn2 Mn 0.78591 0.76397 0.37886 1.00000
  Fe1 Fe 0.21593 0.23994 0.62970 1.00000
  Fe2 Fe 0.28407 0.76006 0.87030 1.00000
  B1 B 0.77149 0.73702 0.03856 1.00000
  B2 B 0.72850 0.26297 0.46144 1.00000
  B3 B 0.27431 0.74166 0.54166 1.00000
  B4 B 0.22570 0.25836 0.95835 1.00000
  O1 O 0.55475 0.82271 0.06301 1.00000
  O2 O 0.94525 0.17729 0.43699 1.00000
  O3 O 0.06090 0.82898 0.57043 1.00000
  O4 O 0.43910 0.17102 0.92957 1.00000
  O5 O 0.35967 0.70188 0.39800 1.00000
  O6 O 0.14032 0.29811 0.10201 1.00000
  O7 O 0.88088 0.67801 0.15607 1.00000
  O8 O 0.61913 0.32200 0.34393 1.00000
  O9 O 0.39101 0.68519 0.65818 1.00000
  O10 O 0.10901 0.31486 0.84183 1.00000
  O11 O 0.86782 0.70223 0.89774 1.00000
  O12 O 0.63217 0.29775 0.60225 1.00000

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