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LiMn2(BO3)2

Alexandria ALEX

Alex-ID: agm005240700 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
LiMn2(BO3)2
Alex-ID
agm005240700
Elements
4
Sites
22
Space group
Cc (#9)
Crystal system
monoclinic
Volume
247.10
ų
Cell a
5.2051
Å
Cell b
5.2051
Å
Cell c
10.3562
Å
α angle
87.84
°
β angle
87.84
°
γ angle
117.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMn2(BO3)2
Li
2.00 · 9.1%
Mn
4.00 · 18.2%
B
4.00 · 18.2%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0769
eV/atom
Formation energy
-2.4202
eV/atom
Corrected total energy
-179.9585
eV
Raw total energy
-164.8076
eV

Electronic Structure

Indirect band gap
0.7469
eV
Direct band gap
0.8067
eV
DOS at Fermi level
-0.1318
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

AB2C2D6_983_spg9

Decomposition

LiBO2 Mn2BO4

Computed at

2023-05-08 23:46:53.479464

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: agm005240700).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005240700
data_agm005240700
_cell_length_a     5.20514
_cell_length_b     5.20514
_cell_length_c     10.35623
_cell_angle_alpha  87.84121
_cell_angle_beta   87.84121
_cell_angle_gamma  117.99261
_cell_volume       247.09676
_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 0.86946 0.83734 0.57406 1.00000
  Li2 Li 0.83734 0.86946 0.07406 1.00000
  Mn1 Mn 0.52335 0.15913 0.62499 1.00000
  Mn2 Mn 0.80649 0.50004 0.86741 1.00000
  Mn3 Mn 0.15913 0.52335 0.12499 1.00000
  Mn4 Mn 0.50004 0.80649 0.36741 1.00000
  B1 B 0.48241 0.17109 0.12462 1.00000
  B2 B 0.85379 0.48046 0.37928 1.00000
  B3 B 0.17109 0.48241 0.62462 1.00000
  B4 B 0.48046 0.85379 0.87928 1.00000
  O1 O 0.46753 0.08781 0.81184 1.00000
  O2 O 0.63875 0.21650 0.43983 1.00000
  O3 O 0.21956 0.16362 0.11580 1.00000
  O4 O 0.74131 0.42915 0.09382 1.00000
  O5 O 0.91776 0.50690 0.65898 1.00000
  O6 O 0.16362 0.21956 0.61580 1.00000
  O7 O 0.84783 0.73388 0.39190 1.00000
  O8 O 0.08781 0.46753 0.31184 1.00000
  O9 O 0.73388 0.84783 0.89190 1.00000
  O10 O 0.42915 0.74131 0.59382 1.00000
  O11 O 0.21650 0.63875 0.93983 1.00000
  O12 O 0.50690 0.91776 0.15898 1.00000
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