Li4Mn3Co(BO3)4

Alexandria ALEX

Alex-ID: agm010976240 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li4Mn3Co(BO3)4

Alex-ID

agm010976240

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

247.71

Å³

Cell a

5.2166

Cell b

5.2263

Cell c

10.4758

α angle

90.90

β angle

90.83

γ angle

119.80

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li4Mn3Co(BO3)4

4.00 · 16.7%

3.00 · 12.5%

1.00 · 4.2%

4.00 · 16.7%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0073

eV/atom

Formation energy

-2.4449

eV/atom

Corrected total energy

-187.1734

Raw total energy

-171.8294

Electronic Structure

Indirect band gap

2.5266

Direct band gap

2.5493

DOS at Fermi level

0.0000

Total magnetisation

17.9999

μB

Additional Information

Prototype ID

AB3C4D4E12_1_spg1

Decomposition

LiMnBO3 LiCoBO3

Computed at

2024-04-22 16:36:39.335815

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: agm010976240).

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 agm010976240
data_agm010976240
_cell_length_a     5.21658
_cell_length_b     5.22626
_cell_length_c     10.47577
_cell_angle_alpha  90.89980
_cell_angle_beta   90.83158
_cell_angle_gamma  119.80371
_cell_volume       247.71437
_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 0.34794 0.32332 0.33702 1.00000
  Li2 Li 0.31971 0.34910 0.82939 1.00000
  Li3 Li 0.66733 0.65977 0.57843 1.00000
  Li4 Li 0.65008 0.65887 0.08432 1.00000
  Mn1 Mn 0.99473 0.32597 0.11787 1.00000
  Mn2 Mn 0.99402 0.67483 0.86530 1.00000
  Mn3 Mn 0.33698 0.99909 0.61444 1.00000
  Co1 Co 0.67116 0.99396 0.35989 1.00000
  B1 B 0.65605 0.00115 0.87497 1.00000
  B2 B 0.99945 0.33688 0.62073 1.00000
  B3 B 0.00197 0.65975 0.37477 1.00000
  B4 B 0.33225 0.99226 0.12815 1.00000
  O1 O 0.75851 0.07233 0.57807 1.00000
  O2 O 0.92906 0.25132 0.90610 1.00000
  O3 O 0.42068 0.03403 0.83122 1.00000
  O4 O 0.96387 0.57934 0.65326 1.00000
  O5 O 0.35937 0.26750 0.14380 1.00000
  O6 O 0.27585 0.36385 0.63635 1.00000
  O7 O 0.73286 0.64891 0.38724 1.00000
  O8 O 0.62349 0.72448 0.89162 1.00000
  O9 O 0.01544 0.40925 0.33725 1.00000
  O10 O 0.57541 0.95602 0.16008 1.00000
  O11 O 0.06954 0.75163 0.08296 1.00000
  O12 O 0.26364 0.92579 0.40297 1.00000

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