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LiMn4(BO3)4

Alexandria ALEX

Alex-ID: agm005287645 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiMn4(BO3)4
Alex-ID
agm005287645
Elements
4
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
241.03
ų
Cell a
5.2464
Å
Cell b
5.8270
Å
Cell c
9.4316
Å
α angle
69.48
°
β angle
110.53
°
γ angle
112.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMn4(BO3)4
Li
1.00 · 4.8%
Mn
4.00 · 19.0%
B
4.00 · 19.0%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0955
eV/atom
Formation energy
-2.3819
eV/atom
Corrected total energy
-174.8211
eV
Raw total energy
-159.6702
eV

Electronic Structure

Indirect band gap
0.4895
eV
Direct band gap
0.5149
eV
DOS at Fermi level
-0.1526
Total magnetisation
17.0000
μB

Additional Information

Prototype ID

AB4C4D12_10_spg1

Decomposition

Mn2O3 Li3B7O12 MnB4O7 Mn2BO4

Computed at

2023-05-08 18:04:39.856736

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: agm005287645).

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 agm005287645
data_agm005287645
_cell_length_a     5.24644
_cell_length_b     5.82698
_cell_length_c     9.43161
_cell_angle_alpha  69.48067
_cell_angle_beta   110.52516
_cell_angle_gamma  112.85622
_cell_volume       241.03025
_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 0.74748 0.52575 0.80249 1.00000
  Mn1 Mn 0.68920 0.34914 0.36390 1.00000
  Mn2 Mn 0.30218 0.87168 0.89423 1.00000
  Mn3 Mn 0.82213 0.15230 0.14219 1.00000
  Mn4 Mn 0.20501 0.63800 0.60213 1.00000
  B1 B 0.82767 0.69855 0.06653 1.00000
  B2 B 0.24275 0.18389 0.54243 1.00000
  B3 B 0.68028 0.79621 0.44780 1.00000
  B4 B 0.24724 0.31770 0.94485 1.00000
  O1 O 0.66484 0.82238 0.08709 1.00000
  O2 O 0.07505 0.30296 0.56083 1.00000
  O3 O 0.34638 0.27369 0.41405 1.00000
  O4 O 0.87410 0.48096 0.18706 1.00000
  O5 O 0.27566 0.95888 0.65313 1.00000
  O6 O 0.16364 0.23286 0.08180 1.00000
  O7 O 0.90960 0.76540 0.93439 1.00000
  O8 O 0.64520 0.01771 0.33135 1.00000
  O9 O 0.13057 0.49388 0.82050 1.00000
  O10 O 0.58569 0.70575 0.57968 1.00000
  O11 O 0.84719 0.67864 0.42581 1.00000
  O12 O 0.46641 0.24815 0.93475 1.00000
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