Li3Mn4(BO3)4

Alexandria ALEX

Alex-ID: agm005229482 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li3Mn4(BO3)4

Alex-ID

agm005229482

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

750.60

Å³

Cell a

9.1025

Cell b

9.1182

Cell c

10.4307

α angle

92.02

β angle

89.74

γ angle

119.81

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li3Mn4(BO3)4

9.00 · 13.0%

12.00 · 17.4%

36.00 · 52.2%

Energy & Stability

Energy above hull

0.0349

eV/atom

Formation energy

-2.4706

eV/atom

Corrected total energy

-556.3531

Raw total energy

-510.9005

Electronic Structure

Indirect band gap

0.3490

Direct band gap

0.3853

DOS at Fermi level

1.2850

Total magnetisation

57.0000

μB

Additional Information

Prototype ID

A3B4C4D12_41_spg1

Decomposition

LiBO2 LiMnBO3 Mn2BO4

Computed at

2024-10-18 06:44:23

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: agm005229482).

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 agm005229482
data_agm005229482
_cell_length_a     9.10248
_cell_length_b     9.11818
_cell_length_c     10.43070
_cell_angle_alpha  92.02287
_cell_angle_beta   89.74442
_cell_angle_gamma  119.81227
_cell_volume       750.60306
_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 0.96411 0.89595 0.33963 1.00000
  Li2 Li 0.39453 0.78059 0.09312 1.00000
  Li3 Li 0.72925 0.44522 0.59612 1.00000
  Li4 Li 0.62770 0.22681 0.33918 1.00000
  Li5 Li 0.28987 0.56147 0.32675 1.00000
  Li6 Li 0.27418 0.56575 0.84285 1.00000
  Li7 Li 0.59468 0.23015 0.83264 1.00000
  Li8 Li 0.03672 0.09839 0.07754 1.00000
  Li9 Li 0.04625 0.10747 0.58761 1.00000
  Mn1 Mn 0.65031 0.90338 0.87646 1.00000
  Mn2 Mn 0.72093 0.74819 0.12166 1.00000
  Mn3 Mn 0.95113 0.58075 0.86651 1.00000
  Mn4 Mn 0.29538 0.90188 0.36600 1.00000
  Mn5 Mn 0.61783 0.55311 0.36912 1.00000
  Mn6 Mn 0.94612 0.22796 0.37169 1.00000
  Mn7 Mn 0.39117 0.45085 0.62491 1.00000
  Mn8 Mn 0.07048 0.78576 0.61745 1.00000
  Mn9 Mn 0.68773 0.08676 0.61351 1.00000
  Mn10 Mn 0.40282 0.13252 0.11683 1.00000
  Mn11 Mn 0.03942 0.44357 0.11616 1.00000
  Mn12 Mn 0.24694 0.20019 0.86156 1.00000
  B1 B 0.61622 0.88382 0.36266 1.00000
  B2 B 0.95244 0.55841 0.37738 1.00000
  B3 B 0.72929 0.77975 0.63329 1.00000
  B4 B 0.29779 0.89066 0.87550 1.00000
  B5 B 0.92398 0.22137 0.87642 1.00000
  B6 B 0.60152 0.54734 0.86203 1.00000
  B7 B 0.07373 0.79682 0.11425 1.00000
  B8 B 0.73209 0.10299 0.12805 1.00000
  B9 B 0.37620 0.43707 0.12156 1.00000
  B10 B 0.28211 0.22928 0.38864 1.00000
  B11 B 0.38509 0.12246 0.61837 1.00000
  B12 B 0.03903 0.42987 0.64157 1.00000
  O1 O 0.98371 0.87739 0.14110 1.00000
  O2 O 0.89808 0.87070 0.61657 1.00000
  O3 O 0.99255 0.63465 0.05101 1.00000
  O4 O 0.65913 0.93947 0.06731 1.00000
  O5 O 0.71970 0.81457 0.33111 1.00000
  O6 O 0.63894 0.85346 0.69005 1.00000
  O7 O 0.95170 0.52009 0.67763 1.00000
  O8 O 0.66864 0.70746 0.91862 1.00000
  O9 O 0.31488 0.95960 0.56894 1.00000
  O10 O 0.63617 0.60839 0.59020 1.00000
  O11 O 0.44490 0.79136 0.34785 1.00000
  O12 O 0.78117 0.45773 0.40149 1.00000
  O13 O 0.94820 0.26825 0.58739 1.00000
  O14 O 0.37912 0.80153 0.89681 1.00000
  O15 O 0.24147 0.86603 0.15332 1.00000
  O16 O 0.69459 0.46819 0.85857 1.00000
  O17 O 0.90413 0.18382 0.16057 1.00000
  O18 O 0.54014 0.49894 0.16961 1.00000
  O19 O 0.13043 0.81004 0.82617 1.00000
  O20 O 0.43262 0.46908 0.81363 1.00000
  O21 O 0.75015 0.14535 0.84305 1.00000
  O22 O 0.30014 0.53547 0.12961 1.00000
  O23 O 0.63811 0.17604 0.15821 1.00000
  O24 O 0.03421 0.73162 0.40557 1.00000
  O25 O 0.36138 0.40413 0.43419 1.00000
  O26 O 0.55743 0.22000 0.63834 1.00000
  O27 O 0.69070 0.05253 0.40993 1.00000
  O28 O 0.21013 0.50952 0.65974 1.00000
  O29 O 0.28737 0.27148 0.06898 1.00000
  O30 O 0.38482 0.17054 0.33868 1.00000
  O31 O 0.04536 0.48568 0.32748 1.00000
  O32 O 0.27863 0.18962 0.65200 1.00000
  O33 O 0.37330 0.06489 0.90272 1.00000
  O34 O 0.01548 0.39519 0.90432 1.00000
  O35 O 0.10976 0.13167 0.39541 1.00000
  O36 O 0.99341 0.11975 0.88682 1.00000

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