Li3Mn2O4
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-673675 · Space group: I4_1/amd (#141)
Basic Information
Formula
Li3Mn2O4
MP-ID
mp-673675
Elements
3
Sites
18
Density
3.8564
g/cm³
Volume
167.67
ų
Cell a
5.8812
Å
Cell b
5.8812
Å
Cell c
6.3778
Å
α Angle
117.35
°
β Angle
117.35
°
γ Angle
90.01
°
Space Group
I4_1/amd
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.62 | 5.0328 | 93.1 | (1,0,0) |
| 17.65 | 5.0239 | 89.6 | (1,0,-1) |
| 31.56 | 2.8347 | 34.2 | (1,0,1) |
| 31.62 | 2.8299 | 38.5 | (1,0,-2) |
| 35.34 | 2.5399 | 18.9 | (2,1,-1) |
| 35.35 | 2.5392 | 17.7 | (2,-1,0) |
| 35.37 | 2.5380 | 19.3 | (2,-1,-1) |
| 35.39 | 2.5365 | 17.4 | (2,1,-2) |
| 35.68 | 2.5164 | 21.4 | (2,0,0) |
| 35.75 | 2.5120 | 10.9 | (2,0,-2) |
| 35.75 | 2.5120 | 10.9 | (0,2,-2) |
| 37.09 | 2.4238 | 100.0 | (0,0,2) |
| 43.52 | 2.0795 | 60.8 | (2,-2,0) |
| 43.53 | 2.0791 | 60.7 | (2,2,-2) |
| 44.35 | 2.0425 | 4.6 | (1,2,0) |
| 44.35 | 2.0425 | 4.6 | (2,1,0) |
| 44.39 | 2.0409 | 9.1 | (2,-1,1) |
| 44.43 | 2.0392 | 9.2 | (2,-1,-2) |
| 44.47 | 2.0372 | 8.7 | (2,1,-3) |
| 47.29 | 1.9223 | 5.5 | (3,0,-1) |
| 47.33 | 1.9208 | 4.3 | (3,0,-2) |
| 49.47 | 1.8426 | 2.7 | (0,1,2) |
| 49.47 | 1.8426 | 2.7 | (1,0,2) |
| 49.53 | 1.8404 | 3.0 | (1,0,-3) |
Energy Properties
Formation Energy/atom
-1.89133
eV/atom
Energy/atom
-6.76273
eV/atom
Energy above Hull
0.2075
eV/atom
Uncorrected Energy
-6.0867
eV/atom
Volume/atom
9.32
ų
c/a Ratio
1.0844
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
18.0000
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.107350
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0609
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8200
J/mol·K
Ω Parameter
0.5381
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
39.559%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1285
smaller = more stable mixing
VEC
3.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.411
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9656
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.343
Family
O-rich Multi-Component
Matrix Element
O · 0.444
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-673675
Reference Citation
The crystal structure and related material properties of Li3Mn2O4 were obtained from the Materials Project database (MP-ID: mp-673675, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Li3Mn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88120840
_cell_length_b 5.88120864
_cell_length_c 6.37781871
_cell_angle_alpha 117.35250016
_cell_angle_beta 117.35250495
_cell_angle_gamma 90.01103695
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2O4
_chemical_formula_sum 'Li6 Mn4 O8'
_cell_volume 167.67116192
_cell_formula_units_Z 2
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 0.87288400 0.12711600 0.75000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.00000000 0.00000000 0.00000000 1.0
Li Li3 1 0.00000000 0.50000000 0.00000000 1.0
Li Li4 1 0.12711600 0.87288400 0.25000000 1.0
Li Li5 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn6 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn7 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn8 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn9 1 0.50000000 0.00000000 0.00000000 1.0
O O10 1 0.26437000 0.75361200 0.01313000 1.0
O O11 1 0.24688100 0.24362700 0.97925200 1.0
O O12 1 0.75637300 0.75311900 0.52074800 1.0
O O13 1 0.75361200 0.26437000 0.51313000 1.0
O O14 1 0.24362700 0.24688100 0.47925200 1.0
O O15 1 0.24638800 0.73563000 0.48687000 1.0
O O16 1 0.73563000 0.24638800 0.98687000 1.0
O O17 1 0.75311900 0.75637300 0.02074800 1.0
