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Li2MnFe(BO3)2

Alexandria ALEX

Alex-ID: agm005286591 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Li2MnFe(BO3)2
Alex-ID
agm005286591
Elements
5
Sites
24
Space group
P-1 (#2)
Crystal system
triclinic
Volume
251.89
ų
Cell a
5.2532
Å
Cell b
9.0168
Å
Cell c
6.0034
Å
α angle
102.59
°
β angle
113.95
°
γ angle
90.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MnFe(BO3)2
Li
4.00 · 16.7%
Mn
2.00 · 8.3%
Fe
2.00 · 8.3%
B
4.00 · 16.7%
O
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-2.4510
eV/atom
Corrected total energy
-187.9527
eV
Raw total energy
-170.6975
eV

Electronic Structure

Indirect band gap
3.0865
eV
Direct band gap
3.0865
eV
DOS at Fermi level
0.0000
Total magnetisation
18.0321
μB

Additional Information

Prototype ID

ABC2D2E6_16_spg2

Decomposition

LiFeBO3 LiMnBO3

Computed at

2022-12-12 21:43:47.198178

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: agm005286591).

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 agm005286591
data_agm005286591
_cell_length_a     5.25324
_cell_length_b     9.01679
_cell_length_c     6.00344
_cell_angle_alpha  102.59127
_cell_angle_beta   113.95373
_cell_angle_gamma  90.90436
_cell_volume       251.88571
_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 0.41271 0.03453 0.67983 1.00000
  Li2 Li 0.58720 0.96548 0.32009 1.00000
  Li3 Li 0.91004 0.53371 0.67562 1.00000
  Li4 Li 0.08997 0.46627 0.32430 1.00000
  Mn1 Mn 0.96213 0.20573 0.76785 1.00000
  Mn2 Mn 0.03783 0.79425 0.23221 1.00000
  Fe1 Fe 0.44676 0.70460 0.75694 1.00000
  Fe2 Fe 0.55332 0.29537 0.24303 1.00000
  B1 B 0.45079 0.36768 0.74055 1.00000
  B2 B 0.54928 0.63236 0.25949 1.00000
  B3 B 0.05691 0.13478 0.26216 1.00000
  B4 B 0.94304 0.86518 0.73785 1.00000
  O1 O 0.38656 0.24735 0.82998 1.00000
  O2 O 0.61325 0.75266 0.16980 1.00000
  O3 O 0.28128 0.48410 0.70465 1.00000
  O4 O 0.71886 0.51600 0.29540 1.00000
  O5 O 0.17988 0.86363 0.68628 1.00000
  O6 O 0.82007 0.13627 0.31372 1.00000
  O7 O 0.67865 0.36521 0.67777 1.00000
  O8 O 0.32157 0.63490 0.32252 1.00000
  O9 O 0.87089 0.74410 0.82082 1.00000
  O10 O 0.12904 0.25587 0.17921 1.00000
  O11 O 0.22315 0.01767 0.30090 1.00000
  O12 O 0.77681 0.98227 0.69905 1.00000
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