Li2Mn3(BO3)3
Alexandria ALEXAlex-ID: agm005236743 · Space group: P1 (#1)
Basic Information
Formula
Li2Mn3(BO3)3
Alex-ID
agm005236743
Elements
4
Sites
85
Space group
P1 (#1)
Crystal system
triclinic
Volume
933.58
ų
Cell a
8.2281
Å
Cell b
8.2614
Å
Cell c
15.8408
Å
α angle
90.62
°
β angle
90.81
°
γ angle
119.86
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li2Mn3(BO3)3
Li
10.00 · 11.8%
Mn
15.00 · 17.6%
B
15.00 · 17.6%
O
45.00 · 52.9%
Energy & Stability
Energy above hull
0.0701
eV/atom
Formation energy
-2.4326
eV/atom
Corrected total energy
-686.7360
eV
Raw total energy
-629.9201
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
18.3478
Total magnetisation
70.0000
μB
Additional Information
Prototype ID
A2B3C3D9_52_spg1
Decomposition
LiBO2 LiMnBO3 Mn2BO4
Computed at
2024-10-18 11:45:57
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: agm005236743).
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 agm005236743
data_agm005236743
_cell_length_a 8.22806
_cell_length_b 8.26141
_cell_length_c 15.84076
_cell_angle_alpha 90.61687
_cell_angle_beta 90.81284
_cell_angle_gamma 119.85560
_cell_volume 933.58319
_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 0.70162 0.72025 0.50279 1.00000
Li2 Li 0.69726 0.71163 0.90217 1.00000
Li3 Li 0.70282 0.72874 0.09867 1.00000
Li4 Li 0.02042 0.30856 0.29808 1.00000
Li5 Li 0.03178 0.29870 0.70072 1.00000
Li6 Li 0.01022 0.29421 0.10165 1.00000
Li7 Li 0.28650 0.98140 0.50145 1.00000
Li8 Li 0.28875 0.98128 0.69750 1.00000
Li9 Li 0.26709 0.96715 0.89967 1.00000
Li10 Li 0.28692 0.98796 0.30033 1.00000
Mn1 Mn 0.98881 0.61668 0.99209 1.00000
Mn2 Mn 0.97857 0.63855 0.39376 1.00000
Mn3 Mn 0.98225 0.59919 0.59212 1.00000
Mn4 Mn 0.97472 0.62933 0.79183 1.00000
Mn5 Mn 0.99325 0.64980 0.19545 1.00000
Mn6 Mn 0.66208 0.01714 0.40336 1.00000
Mn7 Mn 0.65846 0.00691 0.80294 1.00000
Mn8 Mn 0.65452 0.01049 0.60292 1.00000
Mn9 Mn 0.63113 0.00391 0.20119 1.00000
Mn10 Mn 0.61796 0.01634 0.00138 1.00000
Mn11 Mn 0.39968 0.38434 0.20601 1.00000
Mn12 Mn 0.36963 0.36087 0.80585 1.00000
Mn13 Mn 0.34716 0.34258 0.00587 1.00000
Mn14 Mn 0.35940 0.36424 0.40376 1.00000
Mn15 Mn 0.38018 0.37091 0.60480 1.00000
B1 B 0.97508 0.98671 0.99795 1.00000
B2 B 0.33545 0.66355 0.10009 1.00000
B3 B 0.33308 0.66948 0.90246 1.00000
B4 B 0.01500 0.02346 0.19803 1.00000
B5 B 0.32692 0.66539 0.29819 1.00000
B6 B 0.32972 0.66468 0.69845 1.00000
B7 B 0.33653 0.67937 0.50225 1.00000
B8 B 0.00963 0.99719 0.80064 1.00000
B9 B 0.00627 0.00172 0.39937 1.00000
B10 B 0.01132 0.99093 0.60142 1.00000
B11 B 0.66773 0.33542 0.29553 1.00000
B12 B 0.67439 0.32522 0.69719 1.00000
B13 B 0.66531 0.34178 0.10060 1.00000
B14 B 0.64801 0.31934 0.90307 1.00000
B15 B 0.66405 0.33304 0.50303 1.00000
O1 O 0.82004 0.88627 0.81157 1.00000
O2 O 0.81659 0.88719 0.40880 1.00000
O3 O 0.81879 0.89568 0.59674 1.00000
O4 O 0.82265 0.92290 0.18567 1.00000
O5 O 0.77925 0.88663 0.99930 1.00000
O6 O 0.41996 0.55399 0.11301 1.00000
O7 O 0.41169 0.55678 0.90999 1.00000
O8 O 0.41250 0.56292 0.50459 1.00000
O9 O 0.39810 0.54256 0.29872 1.00000
O10 O 0.39178 0.53922 0.70857 1.00000
O11 O 0.45614 0.85381 0.09122 1.00000
O12 O 0.45161 0.86632 0.90547 1.00000
O13 O 0.45466 0.87019 0.49995 1.00000
O14 O 0.44548 0.85512 0.70134 1.00000
O15 O 0.44415 0.85618 0.29966 1.00000
O16 O 0.08045 0.19055 0.38880 1.00000
O17 O 0.08996 0.18846 0.79716 1.00000
O18 O 0.10519 0.18338 0.61017 1.00000
O19 O 0.07022 0.17605 0.01280 1.00000
O20 O 0.10627 0.21838 0.20063 1.00000
O21 O 0.14407 0.58285 0.09684 1.00000
O22 O 0.13479 0.58935 0.29765 1.00000
O23 O 0.14560 0.60604 0.89053 1.00000
O24 O 0.13383 0.58588 0.68659 1.00000
O25 O 0.14339 0.60969 0.50032 1.00000
O26 O 0.12267 0.91634 0.79310 1.00000
O27 O 0.12546 0.92647 0.40059 1.00000
O28 O 0.11143 0.89610 0.59758 1.00000
O29 O 0.11178 0.92871 0.20797 1.00000
O30 O 0.07055 0.89161 0.98185 1.00000
O31 O 0.75817 0.21594 0.70795 1.00000
O32 O 0.74070 0.21580 0.30130 1.00000
O33 O 0.73309 0.21589 0.09409 1.00000
O34 O 0.72932 0.20771 0.91586 1.00000
O35 O 0.74264 0.22247 0.50883 1.00000
O36 O 0.78651 0.51431 0.67776 1.00000
O37 O 0.77922 0.52380 0.28871 1.00000
O38 O 0.78371 0.53110 0.09074 1.00000
O39 O 0.76099 0.50644 0.88626 1.00000
O40 O 0.78406 0.53048 0.50092 1.00000
O41 O 0.48393 0.25337 0.70519 1.00000
O42 O 0.47039 0.25930 0.29540 1.00000
O43 O 0.47649 0.27020 0.11653 1.00000
O44 O 0.45465 0.24075 0.90824 1.00000
O45 O 0.47103 0.26216 0.50042 1.00000
