Li8Mn13Fe3O32
Alexandria ALEXAlex-ID: agm005267548 · Space group: P-1 (#2)
Basic Information
Formula
Li8Mn13Fe3O32
Alex-ID
agm005267548
Elements
4
Sites
56
Space group
P-1 (#2)
Crystal system
triclinic
Volume
587.85
ų
Cell a
8.3248
Å
Cell b
8.6119
Å
Cell c
10.0839
Å
α angle
114.67
°
β angle
114.26
°
γ angle
89.27
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li8Mn13Fe3O32
Li
8.00 · 14.3%
Mn
13.00 · 23.2%
Fe
3.00 · 5.4%
O
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0509
eV/atom
Formation energy
-1.9875
eV/atom
Corrected total energy
-429.8665
eV
Raw total energy
-377.3432
eV
Electronic Structure
Indirect band gap
0.2287
eV
Direct band gap
0.2616
eV
DOS at Fermi level
-0.0003
Total magnetisation
51.0000
μB
Additional Information
Prototype ID
A3B8C13D32_0_spg12
Decomposition
Li3Mn5FeO12 Li2Mn3FeO8
Computed at
2022-12-17 11:22:32.846424
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: agm005267548).
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 agm005267548
data_agm005267548
_cell_length_a 8.32482
_cell_length_b 8.61186
_cell_length_c 10.08388
_cell_angle_alpha 114.66782
_cell_angle_beta 114.26058
_cell_angle_gamma 89.26966
_cell_volume 587.84642
_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 0.56391 0.80173 0.87332 1.00000
Li2 Li 0.06649 0.30239 0.87664 1.00000
Li3 Li 0.18873 0.44808 0.62549 1.00000
Li4 Li 0.68715 0.95055 0.62543 1.00000
Li5 Li 0.31285 0.04945 0.37457 1.00000
Li6 Li 0.81127 0.55192 0.37451 1.00000
Li7 Li 0.43609 0.19827 0.12668 1.00000
Li8 Li 0.93351 0.69761 0.12336 1.00000
Mn1 Mn 0.00000 0.00000 0.00000 1.00000
Mn2 Mn 0.50000 0.50000 0.00000 1.00000
Mn3 Mn 0.12199 0.87495 0.74744 1.00000
Mn4 Mn 0.62598 0.36959 0.75020 1.00000
Mn5 Mn 0.87390 0.62399 0.75092 1.00000
Mn6 Mn 0.37072 0.12669 0.75120 1.00000
Mn7 Mn 0.50000 0.50000 0.50000 1.00000
Mn8 Mn 0.75208 0.24520 0.50193 1.00000
Mn9 Mn 0.24792 0.75480 0.49807 1.00000
Mn10 Mn 0.12610 0.37601 0.24908 1.00000
Mn11 Mn 0.62928 0.87331 0.24880 1.00000
Mn12 Mn 0.37402 0.63041 0.24980 1.00000
Mn13 Mn 0.87801 0.12505 0.25256 1.00000
Fe1 Fe 0.25068 0.75056 0.99788 1.00000
Fe2 Fe 0.74932 0.24944 0.00212 1.00000
Fe3 Fe 0.00000 0.00000 0.50000 1.00000
O1 O 0.99261 0.76747 0.98440 1.00000
O2 O 0.72950 0.47759 0.98985 1.00000
O3 O 0.49062 0.26810 0.98576 1.00000
O4 O 0.22840 0.97871 0.98692 1.00000
O5 O 0.40123 0.38726 0.76444 1.00000
O6 O 0.89868 0.88764 0.76411 1.00000
O7 O 0.61537 0.15188 0.76469 1.00000
O8 O 0.11432 0.65315 0.75959 1.00000
O9 O 0.34724 0.86225 0.73342 1.00000
O10 O 0.12928 0.09516 0.73761 1.00000
O11 O 0.85146 0.35989 0.73727 1.00000
O12 O 0.63113 0.59145 0.73759 1.00000
O13 O 0.24142 0.98657 0.51292 1.00000
O14 O 0.52565 0.25282 0.51502 1.00000
O15 O 0.01798 0.77124 0.51042 1.00000
O16 O 0.74538 0.47946 0.51319 1.00000
O17 O 0.75858 0.01343 0.48708 1.00000
O18 O 0.98202 0.22876 0.48958 1.00000
O19 O 0.47435 0.74718 0.48498 1.00000
O20 O 0.25462 0.52054 0.48681 1.00000
O21 O 0.87072 0.90484 0.26239 1.00000
O22 O 0.36887 0.40855 0.26241 1.00000
O23 O 0.65276 0.13775 0.26658 1.00000
O24 O 0.14854 0.64011 0.26273 1.00000
O25 O 0.10132 0.11236 0.23589 1.00000
O26 O 0.88568 0.34685 0.24041 1.00000
O27 O 0.38463 0.84812 0.23531 1.00000
O28 O 0.59877 0.61274 0.23556 1.00000
O29 O 0.00739 0.23253 0.01560 1.00000
O30 O 0.77160 0.02129 0.01308 1.00000
O31 O 0.27050 0.52241 0.01015 1.00000
O32 O 0.50938 0.73190 0.01424 1.00000
