LiMn2(BO3)2
Alexandria ALEXAlex-ID: agm005222940 · Space group: P1 (#1)
Basic Information
Formula
LiMn2(BO3)2
Alex-ID
agm005222940
Elements
4
Sites
44
Space group
P1 (#1)
Crystal system
triclinic
Volume
496.53
ų
Cell a
5.8353
Å
Cell b
9.2142
Å
Cell c
9.8168
Å
α angle
80.28
°
β angle
78.43
°
γ angle
75.42
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LiMn2(BO3)2
Li
4.00 · 9.1%
Mn
8.00 · 18.2%
B
8.00 · 18.2%
O
24.00 · 54.5%
Energy & Stability
Energy above hull
0.0635
eV/atom
Formation energy
-2.4335
eV/atom
Corrected total energy
-360.5029
eV
Raw total energy
-330.2012
eV
Electronic Structure
Indirect band gap
0.5536
eV
Direct band gap
0.5805
eV
DOS at Fermi level
-0.4798
Total magnetisation
36.0000
μB
Additional Information
Prototype ID
AB2C2D6_1670_spg1
Decomposition
LiBO2 Mn2BO4
Computed at
2024-10-16 14:08:12
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: agm005222940).
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 agm005222940
data_agm005222940
_cell_length_a 5.83528
_cell_length_b 9.21425
_cell_length_c 9.81685
_cell_angle_alpha 80.27569
_cell_angle_beta 78.42834
_cell_angle_gamma 75.42051
_cell_volume 496.53162
_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 0.04641 0.80631 0.62344 1.00000
Li2 Li 0.52605 0.80216 0.12358 1.00000
Li3 Li 0.96705 0.18704 0.35822 1.00000
Li4 Li 0.78267 0.30809 0.88899 1.00000
Mn1 Mn 0.16331 0.39576 0.09750 1.00000
Mn2 Mn 0.12256 0.13579 0.61970 1.00000
Mn3 Mn 0.60057 0.11294 0.15216 1.00000
Mn4 Mn 0.37033 0.57663 0.37752 1.00000
Mn5 Mn 0.61438 0.38734 0.63028 1.00000
Mn6 Mn 0.37754 0.90805 0.85698 1.00000
Mn7 Mn 0.89183 0.85082 0.35893 1.00000
Mn8 Mn 0.85420 0.63638 0.88674 1.00000
B1 B 0.13689 0.04500 0.12593 1.00000
B2 B 0.09256 0.45933 0.64759 1.00000
B3 B 0.62937 0.45551 0.12679 1.00000
B4 B 0.35543 0.92853 0.38639 1.00000
B5 B 0.65946 0.05662 0.59832 1.00000
B6 B 0.38765 0.56651 0.87107 1.00000
B7 B 0.89440 0.51749 0.35785 1.00000
B8 B 0.85540 0.96959 0.88895 1.00000
O1 O 0.26954 0.15517 0.11548 1.00000
O2 O 0.03819 0.62287 0.33825 1.00000
O3 O 0.26380 0.06559 0.43733 1.00000
O4 O 0.01546 0.59725 0.69447 1.00000
O5 O 0.22351 0.91701 0.06676 1.00000
O6 O 0.29234 0.43238 0.54246 1.00000
O7 O 0.04533 0.95135 0.77457 1.00000
O8 O 0.50998 0.33951 0.16659 1.00000
O9 O 0.24887 0.80758 0.42838 1.00000
O10 O 0.43330 0.09121 0.68495 1.00000
O11 O 0.15787 0.60582 0.95106 1.00000
O12 O 0.54260 0.59038 0.18328 1.00000
O13 O 0.47325 0.42523 0.83311 1.00000
O14 O 0.82489 0.44071 0.01718 1.00000
O15 O 0.55525 0.91720 0.27608 1.00000
O16 O 0.79217 0.17200 0.56840 1.00000
O17 O 0.52607 0.67443 0.84724 1.00000
O18 O 0.91273 0.06944 0.21960 1.00000
O19 O 0.67206 0.55082 0.44724 1.00000
O20 O 0.78084 0.09996 0.95032 1.00000
O21 O 0.96677 0.38960 0.29740 1.00000
O22 O 0.75090 0.92077 0.55320 1.00000
O23 O 0.97857 0.33900 0.69696 1.00000
O24 O 0.73292 0.85285 0.93448 1.00000
