Li8MnFe7(BO3)8
Alexandria ALEXAlex-ID: agm005222255 · Space group: P1 (#1)
Basic Information
Formula
Li8MnFe7(BO3)8
Alex-ID
agm005222255
Elements
5
Sites
48
Space group
P1 (#1)
Crystal system
triclinic
Volume
482.43
ų
Cell a
5.2165
Å
Cell b
9.0717
Å
Cell c
11.3229
Å
α angle
112.14
°
β angle
102.64
°
γ angle
89.79
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li8MnFe7(BO3)8
Li
8.00 · 16.7%
Mn
1.00 · 2.1%
Fe
7.00 · 14.6%
B
8.00 · 16.7%
O
24.00 · 50.0%
Energy & Stability
Energy above hull
0.1317
eV/atom
Formation energy
-2.2816
eV/atom
Corrected total energy
-365.6509
eV
Raw total energy
-327.9841
eV
Electronic Structure
Indirect band gap
2.7463
eV
Direct band gap
2.7576
eV
DOS at Fermi level
0.0000
Total magnetisation
19.0004
μB
Additional Information
Prototype ID
AB7C8D8E24_2_spg1
Decomposition
LiFeBO3 LiMnBO3
Computed at
2024-10-16 22:59:30
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: agm005222255).
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 agm005222255
data_agm005222255
_cell_length_a 5.21646
_cell_length_b 9.07169
_cell_length_c 11.32292
_cell_angle_alpha 112.14319
_cell_angle_beta 102.64302
_cell_angle_gamma 89.78680
_cell_volume 482.42739
_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 0.03037 0.04068 0.42006 1.00000
Li2 Li 0.29385 0.28761 0.91631 1.00000
Li3 Li 0.48535 0.50242 0.66264 1.00000
Li4 Li 0.26425 0.24734 0.16691 1.00000
Li5 Li 0.53178 0.54194 0.41534 1.00000
Li6 Li 0.79296 0.78187 0.90987 1.00000
Li7 Li 0.98570 0.00634 0.66640 1.00000
Li8 Li 0.76324 0.74115 0.16218 1.00000
Mn1 Mn 0.99001 0.65443 0.63048 1.00000
Fe1 Fe 0.02530 0.35085 0.38396 1.00000
Fe2 Fe 0.26697 0.94457 0.88405 1.00000
Fe3 Fe 0.48322 0.15181 0.63427 1.00000
Fe4 Fe 0.23730 0.57012 0.13214 1.00000
Fe5 Fe 0.53068 0.85798 0.38333 1.00000
Fe6 Fe 0.76654 0.44016 0.88330 1.00000
Fe7 Fe 0.74637 0.06353 0.13224 1.00000
B1 B 0.02660 0.68380 0.37394 1.00000
B2 B 0.26594 0.60530 0.87685 1.00000
B3 B 0.23280 0.89487 0.12555 1.00000
B4 B 0.47773 0.81542 0.62683 1.00000
B5 B 0.52262 0.18701 0.38035 1.00000
B6 B 0.76245 0.10296 0.87408 1.00000
B7 B 0.72988 0.39378 0.12723 1.00000
B8 B 0.97498 0.31175 0.62766 1.00000
O1 O 0.02227 0.10945 0.86471 1.00000
O2 O 0.10301 0.71220 0.84159 1.00000
O3 O 0.16964 0.49897 0.92289 1.00000
O4 O 0.08562 0.16976 0.61572 1.00000
O5 O 0.09891 0.42434 0.59712 1.00000
O6 O 0.24264 0.85043 0.66697 1.00000
O7 O 0.26847 0.65497 0.33799 1.00000
O8 O 0.52378 0.60529 0.86359 1.00000
O9 O 0.59585 0.20985 0.84035 1.00000
O10 O 0.40371 0.08410 0.42249 1.00000
O11 O 0.39933 0.31746 0.36700 1.00000
O12 O 0.66844 0.99157 0.91494 1.00000
O13 O 0.33623 0.01636 0.09743 1.00000
O14 O 0.58198 0.67115 0.61338 1.00000
O15 O 0.60560 0.92610 0.59512 1.00000
O16 O 0.39852 0.79301 0.16483 1.00000
O17 O 0.46058 0.37825 0.11376 1.00000
O18 O 0.73792 0.34207 0.66670 1.00000
O19 O 0.76676 0.15763 0.34845 1.00000
O20 O 0.91581 0.58339 0.42068 1.00000
O21 O 0.89847 0.81300 0.36118 1.00000
O22 O 0.83883 0.51116 0.09598 1.00000
O23 O 0.89193 0.29048 0.16760 1.00000
O24 O 0.96200 0.87453 0.11118 1.00000
