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LiMnBO4

Alexandria ALEX

Alex-ID: agm005259703 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
LiMnBO4
Alex-ID
agm005259703
Elements
4
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
258.90
ų
Cell a
4.3534
Å
Cell b
5.8998
Å
Cell c
10.0802
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMnBO4
Li
4.00 · 14.3%
Mn
4.00 · 14.3%
B
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0599
eV/atom
Formation energy
-2.3006
eV/atom
Corrected total energy
-214.7917
eV
Raw total energy
-196.8316
eV

Electronic Structure

Indirect band gap
0.8574
eV
Direct band gap
0.8776
eV
DOS at Fermi level
-0.0655
Total magnetisation
11.9750
μB

Additional Information

Prototype ID

ABCD4_36_spg62

Decomposition

Li4Mn5O12 MnO2 Li3B7O12

Computed at

2023-05-11 14:09:35.537517

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: agm005259703).

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 agm005259703
data_agm005259703
_cell_length_a     4.35338
_cell_length_b     5.89982
_cell_length_c     10.08022
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.90191
_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 0.48548 0.75000 0.77601 1.00000
  Li2 Li 0.98548 0.25000 0.72399 1.00000
  Li3 Li 0.01452 0.75000 0.27601 1.00000
  Li4 Li 0.51452 0.25000 0.22399 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Mn3 Mn 0.50000 0.00000 0.50000 1.00000
  Mn4 Mn 0.50000 0.50000 0.50000 1.00000
  B1 B 0.41082 0.25000 0.91424 1.00000
  B2 B 0.91082 0.75000 0.58576 1.00000
  B3 B 0.08918 0.25000 0.41424 1.00000
  B4 B 0.58918 0.75000 0.08576 1.00000
  O1 O 0.75027 0.75000 0.94244 1.00000
  O2 O 0.74891 0.25000 0.92256 1.00000
  O3 O 0.28409 0.45695 0.85758 1.00000
  O4 O 0.28409 0.04305 0.85758 1.00000
  O5 O 0.78409 0.54305 0.64242 1.00000
  O6 O 0.78409 0.95695 0.64242 1.00000
  O7 O 0.24891 0.75000 0.57744 1.00000
  O8 O 0.25027 0.25000 0.55756 1.00000
  O9 O 0.74973 0.75000 0.44244 1.00000
  O10 O 0.75109 0.25000 0.42256 1.00000
  O11 O 0.21591 0.04305 0.35758 1.00000
  O12 O 0.21591 0.45695 0.35758 1.00000
  O13 O 0.71591 0.54305 0.14242 1.00000
  O14 O 0.71591 0.95695 0.14242 1.00000
  O15 O 0.25109 0.75000 0.07744 1.00000
  O16 O 0.24973 0.25000 0.05756 1.00000
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