Navigation

HEAS Data Platform · Materials Science Database

Li15Mn2O12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-758672 · Space group: P1 (#1)

Basic Information

Formula
Li15Mn2O12
MP-ID
mp-758672
Elements
3
Sites
29
Density
2.6771
g/cm³
Volume
251.83
ų
Cell a
5.4698
Å
Cell b
5.7885
Å
Cell c
7.9736
Å
α Angle
85.95
°
β Angle
89.72
°
γ Angle
89.98
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.12 7.9536 2.3 (0,0,1)
15.35 5.7741 1.3 (0,1,0)
18.34 4.8377 100.0 (0,1,1)
19.63 4.5234 92.8 (0,1,-1)
19.65 4.5171 90.6 (1,0,1)
19.74 4.4967 91.3 (1,0,-1)
22.36 3.9768 66.7 (0,0,2)
22.39 3.9710 67.5 (1,1,0)
22.39 3.9709 66.0 (1,-1,0)
30.97 2.8871 15.1 (0,2,0)
30.99 2.8861 15.4 (1,1,2)
31.10 2.8754 16.3 (1,-1,-2)
36.25 2.4781 12.0 (1,2,1)
36.27 2.4765 12.1 (0,1,3)
36.30 2.4747 12.0 (1,-2,-1)
37.17 2.4188 9.8 (0,2,2)
37.63 2.3903 66.7 (1,0,3)
37.69 2.3866 63.0 (1,2,-1)
37.84 2.3777 64.6 (2,-1,-1)
38.35 2.3474 6.5 (0,1,-3)
38.42 2.3432 6.9 (2,-1,1)
38.51 2.3375 6.7 (2,1,-1)
39.86 2.2617 4.5 (0,2,-2)
39.92 2.2586 5.0 (2,0,2)
Get direct link

Energy Properties

Formation Energy/atom
-2.02594
eV/atom
Energy/atom
-5.69261
eV/atom
Energy above Hull
0.0563
eV/atom
Uncorrected Energy
-5.2933
eV/atom
Volume/atom
8.68
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
5.0004
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.019860
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.517
Element Family
Alkali-AlkEarth
Solute Fraction
0.483
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8905
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4039
J/mol·K
Ω Parameter
0.6619
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
39.475%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1869
smaller = more stable mixing
VEC
2.655
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.051
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8106
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.458
Family
Li-rich Multi-Component
Matrix Element
Li · 0.517

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-758672
Reference Citation

The crystal structure and related material properties of Li15Mn2O12 were obtained from the Materials Project database (MP-ID: mp-758672, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Li15Mn2O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46979500
_cell_length_b   5.78851637
_cell_length_c   7.97355927
_cell_angle_alpha   85.95427581
_cell_angle_beta   89.72116415
_cell_angle_gamma   89.97942168
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li15Mn2O12
_chemical_formula_sum   'Li15 Mn2 O12'
_cell_volume   251.82672374
_cell_formula_units_Z   1
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  0.00824900  0.32340700  0.64598600  1.0
  Li  Li1  1  0.87660500  0.73834600  0.62897100  1.0
  Li  Li2  1  0.79043500  0.38020900  0.91122400  1.0
  Li  Li3  1  0.80421800  0.05492900  0.30418900  1.0
  Li  Li4  1  0.69601800  0.43699800  0.20431800  1.0
  Li  Li5  1  0.66020900  0.10748900  0.59567700  1.0
  Li  Li6  1  0.62585100  0.80483100  0.87589100  1.0
  Li  Li7  1  0.48998300  0.80591000  0.16138600  1.0
  Li  Li8  1  0.37092500  0.20457400  0.09912500  1.0
  Li  Li9  1  0.33894700  0.93087800  0.43260200  1.0
  Li  Li10  1  0.31475200  0.52346000  0.79303700  1.0
  Li  Li11  1  0.22222500  0.96469300  0.72129500  1.0
  Li  Li12  1  0.15097200  0.56624300  0.06787800  1.0
  Li  Li13  1  0.14318100  0.27799800  0.36184800  1.0
  Li  Li14  1  0.00751200  0.68452600  0.34561500  1.0
  Mn  Mn15  1  0.50324800  0.50986700  0.49628900  1.0
  Mn  Mn16  1  0.99647900  0.99228500  0.00447000  1.0
  O  O17  1  0.87452200  0.00003400  0.77173900  1.0
  O  O18  1  0.83101000  0.69598900  0.06910600  1.0
  O  O19  1  0.80463000  0.34284500  0.42746400  1.0
  O  O20  1  0.70386500  0.14536900  0.08309800  1.0
  O  O21  1  0.66357000  0.80534700  0.43141000  1.0
  O  O22  1  0.64787600  0.51650600  0.71835300  1.0
  O  O23  1  0.36066000  0.50250700  0.26538400  1.0
  O  O24  1  0.33548600  0.21179500  0.56061200  1.0
  O  O25  1  0.29034300  0.82458000  0.93876200  1.0
  O  O26  1  0.20872000  0.66912100  0.57231400  1.0
  O  O27  1  0.13412000  0.29716400  0.93365900  1.0
  O  O28  1  0.14314300  0.99918700  0.23178700  1.0
Get direct link