Li4MnFe3(BO3)4

Alexandria ALEX

Alex-ID: agm005261097 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li4MnFe3(BO3)4

Alex-ID

agm005261097

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

250.07

Å³

Cell a

5.1481

Cell b

5.9996

Cell c

9.1387

α angle

104.28

β angle

89.71

γ angle

113.21

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li4MnFe3(BO3)4

4.00 · 16.7%

1.00 · 4.2%

3.00 · 12.5%

4.00 · 16.7%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0044

eV/atom

Formation energy

-2.4232

eV/atom

Corrected total energy

-186.5780

Raw total energy

-168.2706

Electronic Structure

Indirect band gap

3.1355

Direct band gap

3.2331

DOS at Fermi level

0.0000

Total magnetisation

17.0405

μB

Additional Information

Prototype ID

AB3C4D4E12_6_spg1

Decomposition

LiFeBO3 LiMnBO3

Computed at

2023-05-09 16:23:34.901218

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: agm005261097).

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 agm005261097
data_agm005261097
_cell_length_a     5.14807
_cell_length_b     5.99959
_cell_length_c     9.13874
_cell_angle_alpha  104.27700
_cell_angle_beta   89.70910
_cell_angle_gamma  113.20593
_cell_volume       250.06580
_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 0.25199 0.67236 0.18681 1.00000
  Li2 Li 0.75458 0.67767 0.68872 1.00000
  Li3 Li 0.24257 0.32078 0.31082 1.00000
  Li4 Li 0.74738 0.32586 0.81102 1.00000
  Mn1 Mn 0.78597 0.76507 0.37635 1.00000
  Fe1 Fe 0.29651 0.76730 0.87570 1.00000
  Fe2 Fe 0.71050 0.23757 0.12619 1.00000
  Fe3 Fe 0.21011 0.23982 0.62818 1.00000
  B1 B 0.77422 0.73831 0.03765 1.00000
  B2 B 0.26974 0.74096 0.54161 1.00000
  B3 B 0.72810 0.26110 0.46044 1.00000
  B4 B 0.22868 0.25809 0.96012 1.00000
  O1 O 0.55493 0.82403 0.06384 1.00000
  O2 O 0.05671 0.83077 0.56938 1.00000
  O3 O 0.35745 0.69912 0.39791 1.00000
  O4 O 0.88249 0.67743 0.15398 1.00000
  O5 O 0.38182 0.68290 0.65879 1.00000
  O6 O 0.13321 0.29314 0.10150 1.00000
  O7 O 0.87005 0.70535 0.89599 1.00000
  O8 O 0.61507 0.31354 0.34071 1.00000
  O9 O 0.11834 0.31736 0.84293 1.00000
  O10 O 0.63336 0.29938 0.60161 1.00000
  O11 O 0.94797 0.17799 0.43567 1.00000
  O12 O 0.44827 0.17412 0.93409 1.00000

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