Li7Mn5O12
Alexandria ALEXAlex-ID: agm005246768 · Space group: P-1 (#2)
Basic Information
Formula
Li7Mn5O12
Alex-ID
agm005246768
Elements
3
Sites
48
Space group
P-1 (#2)
Crystal system
triclinic
Volume
437.74
ų
Cell a
5.9573
Å
Cell b
8.2054
Å
Cell c
10.1321
Å
α angle
113.39
°
β angle
76.01
°
γ angle
89.21
°
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
0.0644
eV/atom
Formation energy
-2.0916
eV/atom
Corrected total energy
-337.8827
eV
Raw total energy
-304.2193
eV
Electronic Structure
Indirect band gap
0.6230
eV
Direct band gap
0.6560
eV
DOS at Fermi level
-0.3774
Total magnetisation
31.9234
μB
Additional Information
Prototype ID
A5B7C12_42_spg2
Decomposition
LiMnO2 Li2MnO3
Computed at
2024-10-16 20:32:05
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: agm005246768).
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 agm005246768
data_agm005246768
_cell_length_a 5.95729
_cell_length_b 8.20543
_cell_length_c 10.13208
_cell_angle_alpha 113.38560
_cell_angle_beta 76.00667
_cell_angle_gamma 89.21319
_cell_volume 437.74204
_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 0.16619 0.33336 0.16664 1.00000
Li2 Li 0.66623 0.83335 0.16663 1.00000
Li3 Li 0.66660 0.83333 0.66654 1.00000
Li4 Li 0.16659 0.33333 0.66654 1.00000
Li5 Li 0.16645 0.83334 0.16672 1.00000
Li6 Li 0.66644 0.33334 0.16672 1.00000
Li7 Li 0.83994 0.65591 0.31655 1.00000
Li8 Li 0.33994 0.15590 0.31655 1.00000
Li9 Li 0.99352 0.51094 0.01698 1.00000
Li10 Li 0.49353 0.01095 0.01698 1.00000
Li11 Li 0.49683 0.99859 0.49552 1.00000
Li12 Li 0.99683 0.49858 0.49552 1.00000
Li13 Li 0.83643 0.66817 0.83785 1.00000
Li14 Li 0.33642 0.16817 0.83785 1.00000
Mn1 Mn 0.16662 0.83331 0.66666 1.00000
Mn2 Mn 0.66662 0.33330 0.66667 1.00000
Mn3 Mn 0.50429 0.50404 0.00447 1.00000
Mn4 Mn 0.00429 0.00404 0.00448 1.00000
Mn5 Mn 0.32921 0.66257 0.32882 1.00000
Mn6 Mn 0.82920 0.16257 0.32882 1.00000
Mn7 Mn 0.99174 0.99716 0.49945 1.00000
Mn8 Mn 0.49174 0.49717 0.49944 1.00000
Mn9 Mn 0.84168 0.16949 0.83388 1.00000
Mn10 Mn 0.34168 0.66949 0.83389 1.00000
O1 O 0.54428 0.24967 0.97739 1.00000
O2 O 0.04428 0.74968 0.97739 1.00000
O3 O 0.78917 0.41695 0.35590 1.00000
O4 O 0.28916 0.91695 0.35589 1.00000
O5 O 0.17383 0.57899 0.17501 1.00000
O6 O 0.67383 0.07899 0.17501 1.00000
O7 O 0.65959 0.58767 0.15833 1.00000
O8 O 0.15958 0.08767 0.15834 1.00000
O9 O 0.82891 0.93108 0.34984 1.00000
O10 O 0.32891 0.43108 0.34985 1.00000
O11 O 0.50451 0.73556 0.98349 1.00000
O12 O 0.00450 0.23556 0.98350 1.00000
O13 O 0.98983 0.77144 0.51664 1.00000
O14 O 0.48983 0.27144 0.51664 1.00000
O15 O 0.34353 0.89518 0.81664 1.00000
O16 O 0.84353 0.39517 0.81664 1.00000
O17 O 0.69322 0.08890 0.66444 1.00000
O18 O 0.19322 0.58890 0.66444 1.00000
O19 O 0.64020 0.57772 0.66887 1.00000
O20 O 0.14020 0.07772 0.66887 1.00000
O21 O 0.86359 0.92939 0.83129 1.00000
O22 O 0.36359 0.42939 0.83129 1.00000
O23 O 0.46978 0.73725 0.50204 1.00000
O24 O 0.96978 0.23725 0.50203 1.00000
