LiMn7O12
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-770641 · Space group: I4_1/acd (#142)
Basic Information
Formula
LiMn7O12
MP-ID
mp-770641
Elements
3
Sites
80
Density
4.5375
g/cm³
Volume
854.16
ų
Cell a
11.5025
Å
Cell b
11.5025
Å
Cell c
11.5025
Å
α Angle
130.74
°
β Angle
130.74
°
γ Angle
72.23
°
Space Group
I4_1/acd
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.18 | 5.4768 | 16.3 | (2,0,-1) |
| 18.51 | 4.7938 | 10.4 | (1,-1,1) |
| 19.10 | 4.6462 | 1.5 | (2,2,-2) |
| 21.27 | 4.1779 | 1.5 | (2,-1,-1) |
| 25.26 | 3.5256 | 14.8 | (3,0,-2) |
| 26.72 | 3.3363 | 1.4 | (3,1,-3) |
| 31.03 | 2.8823 | 1.4 | (3,-1,-2) |
| 31.86 | 2.8085 | 2.1 | (4,1,-3) |
| 32.70 | 2.7384 | 100.0 | (4,0,-2) |
| 35.35 | 2.5391 | 1.3 | (4,0,-3) |
| 37.52 | 2.3969 | 10.1 | (2,-2,2) |
| 38.76 | 2.3231 | 5.6 | (4,4,-4) |
| 39.04 | 2.3073 | 1.5 | (3,-2,-2) |
| 41.11 | 2.1958 | 3.9 | (4,-2,-1) |
| 41.69 | 2.1667 | 4.7 | (5,1,-4) |
| 41.77 | 2.1627 | 12.4 | (5,0,-3) |
| 43.31 | 2.0890 | 1.4 | (4,-2,-2) |
| 46.66 | 1.9466 | 1.8 | (5,-1,-3) |
| 47.68 | 1.9074 | 7.8 | (4,-3,-1) |
| 49.46 | 1.8429 | 2.6 | (4,-2,-3) |
| 51.87 | 1.7628 | 2.0 | (6,0,-4) |
| 52.30 | 1.7493 | 7.2 | (6,1,-5) |
| 54.11 | 1.6949 | 9.9 | (4,-4,0) |
| 55.05 | 1.6682 | 30.1 | (6,2,-6) |
Energy Properties
Formation Energy/atom
-1.95175
eV/atom
Energy/atom
-8.22268
eV/atom
Energy above Hull
0.0541
eV/atom
Uncorrected Energy
-7.2267
eV/atom
Volume/atom
10.68
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
104.0042
μB
Mag. Ordering
FM
Mag. Sites
28
Magnetization/Volume
0.121760
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8237
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.8484
J/mol·K
Ω Parameter
2.0237
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
39.466%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9682
smaller = more stable mixing
VEC
4.900
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.987
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7498
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.580
Family
O-rich Multi-Component
Matrix Element
O · 0.600
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-770641
Reference Citation
The crystal structure and related material properties of LiMn7O12 were obtained from the Materials Project database (MP-ID: mp-770641, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
BibTeX
@article{Horton2025,
author = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
title = {Accelerated data-driven materials science with the Materials Project},
journal = {Nature Materials},
year = {2025},
volume = {24},
number = {10},
pages = {1522--1532},
month = {oct},
doi = {10.1038/s41563-025-02272-0},
issn = {1476-4660},
url = {https://doi.org/10.1038/s41563-025-02272-0},
abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_LiMn7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.50252548
_cell_length_b 11.50252548
_cell_length_c 11.50252548
_cell_angle_alpha 130.73998714
_cell_angle_beta 130.73998714
_cell_angle_gamma 72.22651179
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn7O12
_chemical_formula_sum 'Li4 Mn28 O48'
_cell_volume 854.15730999
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.00000000 1.0
Li Li1 1 0.75000000 0.25000000 0.50000000 1.0
Li Li2 1 0.00000000 0.00000000 0.00000000 1.0
Li Li3 1 0.25000000 0.75000000 0.50000000 1.0
Mn Mn4 1 0.37500000 0.62500000 0.75000000 1.0
Mn Mn5 1 0.87500000 0.62500000 0.25000000 1.0
Mn Mn6 1 0.97572700 0.97572700 0.45145400 1.0
Mn Mn7 1 0.57164100 0.87500000 0.19664100 1.0
Mn Mn8 1 0.37500000 0.12500000 0.75000000 1.0
Mn Mn9 1 0.87500000 0.12500000 0.25000000 1.0
Mn Mn10 1 0.07164100 0.87500000 0.69664100 1.0
Mn Mn11 1 0.47572700 0.02427300 0.00000000 1.0
Mn Mn12 1 0.12500000 0.32164100 0.69664100 1.0
Mn Mn13 1 0.37500000 0.12500000 0.25000000 1.0
Mn Mn14 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn15 1 0.25000000 0.25000000 0.00000000 1.0
Mn Mn16 1 0.87500000 0.12500000 0.75000000 1.0
Mn Mn17 1 0.62500000 0.42835900 0.30335900 1.0
Mn Mn18 1 0.22572700 0.72572700 0.95145400 1.0
Mn Mn19 1 0.02427300 0.47572700 0.00000000 1.0
Mn Mn20 1 0.37500000 0.62500000 0.25000000 1.0
Mn Mn21 1 0.87500000 0.62500000 0.75000000 1.0
Mn Mn22 1 0.67835900 0.37500000 0.80335900 1.0
Mn Mn23 1 0.17835900 0.37500000 0.30335900 1.0
Mn Mn24 1 0.72572700 0.77427300 0.50000000 1.0
Mn Mn25 1 0.52427300 0.52427300 0.54854600 1.0
Mn Mn26 1 0.12500000 0.82164100 0.19664100 1.0
Mn Mn27 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn28 1 0.75000000 0.75000000 0.00000000 1.0
Mn Mn29 1 0.62500000 0.92835900 0.80335900 1.0
Mn Mn30 1 0.27427300 0.22572700 0.50000000 1.0
Mn Mn31 1 0.77427300 0.27427300 0.04854600 1.0
O O32 1 0.05702100 0.79885700 0.45658800 1.0
O O33 1 0.49862900 0.82828400 0.95499200 1.0
O O34 1 0.76924400 0.82327100 0.23151600 1.0
O O35 1 0.17171600 0.12670800 0.67034500 1.0
O O36 1 0.07828400 0.24862900 0.45499200 1.0
O O37 1 0.26924400 0.03772800 0.94597300 1.0
O O38 1 0.99862900 0.04363700 0.67034500 1.0
O O39 1 0.89956700 0.15773100 0.45658800 1.0
O O40 1 0.35043300 0.30702100 0.75816400 1.0
O O41 1 0.46227200 0.23075600 0.05402700 1.0
O O42 1 0.78772800 0.34175500 0.26848400 1.0
O O43 1 0.55702100 0.10043300 0.25816400 1.0
O O44 1 0.40773100 0.64956700 0.95658800 1.0
O O45 1 0.84226900 0.29885700 0.74183600 1.0
O O46 1 0.17672900 0.40824500 0.94597300 1.0
O O47 1 0.07327100 0.51924400 0.73151600 1.0
O O48 1 0.54885700 0.59226900 0.24183600 1.0
O O49 1 0.70114300 0.44297900 0.54341200 1.0
O O50 1 0.87670800 0.70636300 0.45499200 1.0
O O51 1 0.37329200 0.32828400 0.32965500 1.0
O O52 1 0.09175500 0.32327100 0.05402700 1.0
O O53 1 0.15824500 0.71227200 0.73151600 1.0
O O54 1 0.45636300 0.50137100 0.32965500 1.0
O O55 1 0.79363700 0.62329200 0.54500800 1.0
O O56 1 0.29363700 0.74862900 0.17034500 1.0
O O57 1 0.95636300 0.62670800 0.95499200 1.0
O O58 1 0.65824500 0.92672900 0.44597300 1.0
O O59 1 0.59175500 0.53772800 0.76848400 1.0
O O60 1 0.37670800 0.92171600 0.17034500 1.0
O O61 1 0.87329200 0.54363700 0.04500800 1.0
O O62 1 0.20114300 0.65773100 0.25816400 1.0
O O63 1 0.04885700 0.80702100 0.95658800 1.0
O O64 1 0.57327100 0.84175500 0.55402700 1.0
O O65 1 0.67672900 0.73075600 0.76848400 1.0
O O66 1 0.34226900 0.60043300 0.54341200 1.0
O O67 1 0.90773100 0.95114300 0.75816400 1.0
O O68 1 0.19297900 0.14956700 0.24183600 1.0
O O69 1 0.28772800 0.01924400 0.44597300 1.0
O O70 1 0.96227200 0.90824500 0.23151600 1.0
O O71 1 0.39956700 0.94297900 0.74183600 1.0
O O72 1 0.85043300 0.09226900 0.04341200 1.0
O O73 1 0.75137100 0.20636300 0.82965500 1.0
O O74 1 0.48075600 0.21227200 0.55402700 1.0
O O75 1 0.67171600 0.00137100 0.04500800 1.0
O O76 1 0.57828400 0.12329200 0.82965500 1.0
O O77 1 0.98075600 0.42672900 0.26848400 1.0
O O78 1 0.25137100 0.42171600 0.54500800 1.0
O O79 1 0.69297900 0.45114300 0.04341200 1.0
