Li8Mn3Fe5(BO3)8
Alexandria ALEXAlex-ID: agm005240159 · Space group: P1 (#1)
Basic Information
Formula
Li8Mn3Fe5(BO3)8
Alex-ID
agm005240159
Elements
5
Sites
48
Space group
P1 (#1)
Crystal system
triclinic
Volume
501.45
ų
Cell a
5.2461
Å
Cell b
5.9937
Å
Cell c
16.1269
Å
α angle
81.54
°
β angle
89.27
°
γ angle
88.99
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li8Mn3Fe5(BO3)8
Li
8.00 · 16.7%
Mn
3.00 · 6.3%
Fe
5.00 · 10.4%
B
8.00 · 16.7%
O
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0045
eV/atom
Formation energy
-2.4374
eV/atom
Corrected total energy
-374.5434
eV
Raw total energy
-338.9809
eV
Electronic Structure
Indirect band gap
3.1236
eV
Direct band gap
3.1236
eV
DOS at Fermi level
0.0000
Total magnetisation
35.0791
μB
Additional Information
Prototype ID
A3B5C8D8E24_6_spg1
Decomposition
LiFeBO3 LiMnBO3
Computed at
2024-10-16 21:59:31
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: agm005240159).
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 agm005240159
data_agm005240159
_cell_length_a 5.24606
_cell_length_b 5.99371
_cell_length_c 16.12686
_cell_angle_alpha 81.53509
_cell_angle_beta 89.26622
_cell_angle_gamma 88.98563
_cell_volume 501.45379
_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 0.84912 0.06467 0.38771 1.00000
Li2 Li 0.15256 0.43580 0.11028 1.00000
Li3 Li 0.64874 0.18598 0.86271 1.00000
Li4 Li 0.34793 0.31481 0.63792 1.00000
Li5 Li 0.65955 0.68267 0.35970 1.00000
Li6 Li 0.34359 0.81703 0.13942 1.00000
Li7 Li 0.83821 0.56992 0.88900 1.00000
Li8 Li 0.15820 0.93104 0.61186 1.00000
Mn1 Mn 0.17600 0.52531 0.29133 1.00000
Mn2 Mn 0.67769 0.77186 0.54104 1.00000
Mn3 Mn 0.32067 0.72810 0.95858 1.00000
Fe1 Fe 0.66048 0.28202 0.04221 1.00000
Fe2 Fe 0.16427 0.02819 0.78740 1.00000
Fe3 Fe 0.33923 0.21818 0.46094 1.00000
Fe4 Fe 0.83166 0.47174 0.71256 1.00000
Fe5 Fe 0.83718 0.96904 0.20772 1.00000
B1 B 0.33053 0.03499 0.29750 1.00000
B2 B 0.83135 0.28367 0.54705 1.00000
B3 B 0.67469 0.46236 0.20161 1.00000
B4 B 0.16655 0.21742 0.95258 1.00000
B5 B 0.82116 0.79004 0.04762 1.00000
B6 B 0.32146 0.53719 0.79462 1.00000
B7 B 0.17910 0.71242 0.45360 1.00000
B8 B 0.67465 0.96301 0.70561 1.00000
O1 O 0.58989 0.01036 0.30781 1.00000
O2 O 0.18582 0.16725 0.34620 1.00000
O3 O 0.70913 0.17190 0.48880 1.00000
O4 O 0.29390 0.33060 0.00940 1.00000
O5 O 0.79122 0.07623 0.76431 1.00000
O6 O 0.82205 0.32772 0.15409 1.00000
O7 O 0.30945 0.08527 0.90371 1.00000
O8 O 0.09082 0.25850 0.55804 1.00000
O9 O 0.41537 0.48697 0.18800 1.00000
O10 O 0.90637 0.24292 0.94307 1.00000
O11 O 0.68594 0.41427 0.59591 1.00000
O12 O 0.20486 0.42406 0.73594 1.00000
O13 O 0.79332 0.57742 0.25873 1.00000
O14 O 0.32972 0.57627 0.40808 1.00000
O15 O 0.08029 0.76560 0.06156 1.00000
O16 O 0.58079 0.51226 0.80794 1.00000
O17 O 0.92016 0.73620 0.43867 1.00000
O18 O 0.67275 0.92558 0.09446 1.00000
O19 O 0.17267 0.66853 0.84211 1.00000
O20 O 0.20461 0.92107 0.24065 1.00000
O21 O 0.70365 0.67376 0.99044 1.00000
O22 O 0.29409 0.82997 0.51102 1.00000
O23 O 0.82313 0.83164 0.65802 1.00000
O24 O 0.41545 0.98819 0.69244 1.00000
