Li7Mn5O12
Alexandria ALEXAlex-ID: agm005248604 · Space group: P-1 (#2)
Basic Information
Formula
Li7Mn5O12
Alex-ID
agm005248604
Elements
3
Sites
48
Space group
P-1 (#2)
Crystal system
triclinic
Volume
444.96
ų
Cell a
6.4699
Å
Cell b
10.4226
Å
Cell c
6.9588
Å
α angle
88.70
°
β angle
95.51
°
γ angle
72.56
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li7Mn5O12
Li
14.00 · 29.2%
Mn
10.00 · 20.8%
O
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0224
eV/atom
Formation energy
-2.1336
eV/atom
Corrected total energy
-339.8977
eV
Raw total energy
-306.2342
eV
Electronic Structure
Indirect band gap
0.8287
eV
Direct band gap
0.8834
eV
DOS at Fermi level
-0.1903
Total magnetisation
36.0000
μB
Additional Information
Prototype ID
A5B7C12_46_spg2
Decomposition
LiMnO2 Li2MnO3
Computed at
2024-10-16 19:32:11
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: agm005248604).
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 agm005248604
data_agm005248604
_cell_length_a 6.46989
_cell_length_b 10.42255
_cell_length_c 6.95877
_cell_angle_alpha 88.69733
_cell_angle_beta 95.51346
_cell_angle_gamma 72.56370
_cell_volume 444.95961
_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 0.41543 0.24824 0.41759 1.00000
Li2 Li 0.91804 0.75174 0.91623 1.00000
Li3 Li 0.79711 0.87165 0.30991 1.00000
Li4 Li 0.29616 0.37142 0.80954 1.00000
Li5 Li 0.03685 0.62851 0.52408 1.00000
Li6 Li 0.53615 0.12826 0.02345 1.00000
Li7 Li 0.97562 0.36544 0.45930 1.00000
Li8 Li 0.46125 0.87910 0.94305 1.00000
Li9 Li 0.87216 0.12094 0.38982 1.00000
Li10 Li 0.35739 0.63455 0.87357 1.00000
Li11 Li 0.12708 0.86593 0.64011 1.00000
Li12 Li 0.61671 0.37579 0.11273 1.00000
Li13 Li 0.20601 0.13422 0.69230 1.00000
Li14 Li 0.71691 0.62413 0.22105 1.00000
Mn1 Mn 0.16666 0.50000 0.16672 1.00000
Mn2 Mn 0.00210 0.99827 0.99218 1.00000
Mn3 Mn 0.49697 0.49845 0.49872 1.00000
Mn4 Mn 0.33147 0.00171 0.34103 1.00000
Mn5 Mn 0.83613 0.50158 0.83482 1.00000
Mn6 Mn 0.66669 0.00001 0.66664 1.00000
Mn7 Mn 0.74802 0.25255 0.74104 1.00000
Mn8 Mn 0.24414 0.75173 0.23973 1.00000
Mn9 Mn 0.58531 0.74747 0.59235 1.00000
Mn10 Mn 0.08940 0.24825 0.09359 1.00000
O1 O 0.23283 0.44955 0.44575 1.00000
O2 O 0.73427 0.94930 0.94406 1.00000
O3 O 0.59920 0.05073 0.38921 1.00000
O4 O 0.10032 0.55046 0.88772 1.00000
O5 O 0.42109 0.92896 0.65543 1.00000
O6 O 0.91710 0.43153 0.15327 1.00000
O7 O 0.91226 0.07111 0.67775 1.00000
O8 O 0.41620 0.56844 0.18013 1.00000
O9 O 0.07725 0.92961 0.30975 1.00000
O10 O 0.58386 0.42739 0.81381 1.00000
O11 O 0.74935 0.57259 0.51969 1.00000
O12 O 0.25632 0.07032 0.02371 1.00000
O13 O 0.50227 0.18233 0.72811 1.00000
O14 O 0.99548 0.68044 0.22561 1.00000
O15 O 0.83103 0.81768 0.60520 1.00000
O16 O 0.33794 0.31957 0.10786 1.00000
O17 O 0.14985 0.17524 0.39274 1.00000
O18 O 0.64870 0.68369 0.86115 1.00000
O19 O 0.68454 0.31639 0.47225 1.00000
O20 O 0.18361 0.82475 0.94052 1.00000
O21 O 0.33240 0.68180 0.56674 1.00000
O22 O 0.82364 0.19059 0.02707 1.00000
O23 O 0.50993 0.80936 0.30632 1.00000
O24 O 0.00082 0.31826 0.76658 1.00000
