Li2MnCr3O8
High-Entropy Materials HEAMP-ID: mp-773456 · Space group: P4_332 (#212)
Basic Information
Formula
Li2MnCr3O8
MP-ID
mp-773456
Elements
4
Sites
56
Density
4.0884
g/cm³
Volume
573.18
ų
Cell a
8.3067
Å
Cell b
8.3067
Å
Cell c
8.3067
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_332
Point Group
432
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 12)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.50 | 4.7959 | 100.0 | (1,1,1) |
| 35.85 | 2.5046 | 44.5 | (3,1,1) |
| 37.51 | 2.3980 | 9.2 | (2,2,2) |
| 43.58 | 2.0767 | 53.9 | (4,0,0) |
| 47.72 | 1.9057 | 8.7 | (3,3,1) |
| 57.66 | 1.5986 | 19.7 | (5,1,1) |
| 63.34 | 1.4684 | 31.5 | (4,4,0) |
| 66.60 | 1.4041 | 13.0 | (5,3,1) |
| 74.97 | 1.2668 | 4.5 | (5,3,3) |
| 75.99 | 1.2523 | 5.6 | (6,2,2) |
| 80.03 | 1.1990 | 7.9 | (4,4,4) |
| 83.02 | 1.1632 | 6.9 | (5,5,1) |
Energy Properties
Formation Energy/atom
-2.22305
eV/atom
Energy/atom
-8.04610
eV/atom
Energy above Hull
0.0313
eV/atom
Uncorrected Energy
-7.1060
eV/atom
Volume/atom
10.24
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
43.9993
μB
Mag. Ordering
FM
Mag. Sites
16
Magnetization/Volume
0.076760
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1164
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.2815
J/mol·K
Ω Parameter
1.5939
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.370%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0225
smaller = more stable mixing
VEC
4.214
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.912
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8053
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-773456
Reference Citation
The crystal structure and related material properties of Li2MnCr3O8 were obtained from the Materials Project database (MP-ID: mp-773456, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Li2MnCr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30674200
_cell_length_b 8.30674200
_cell_length_c 8.30674200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnCr3O8
_chemical_formula_sum 'Li8 Mn4 Cr12 O32'
_cell_volume 573.18150127
_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 0.00053400 0.00053400 0.00053400 1.0
Li Li1 1 0.24946600 0.24946600 0.24946600 1.0
Li Li2 1 0.25053400 0.75053400 0.74946600 1.0
Li Li3 1 0.49946600 0.99946600 0.50053400 1.0
Li Li4 1 0.50053400 0.49946600 0.99946600 1.0
Li Li5 1 0.74946600 0.25053400 0.75053400 1.0
Li Li6 1 0.75053400 0.74946600 0.25053400 1.0
Li Li7 1 0.99946600 0.50053400 0.49946600 1.0
Mn Mn8 1 0.12500000 0.87500000 0.37500000 1.0
Mn Mn9 1 0.37500000 0.12500000 0.87500000 1.0
Mn Mn10 1 0.62500000 0.62500000 0.62500000 1.0
Mn Mn11 1 0.87500000 0.37500000 0.12500000 1.0
Cr Cr12 1 0.12553000 0.12447000 0.62500000 1.0
Cr Cr13 1 0.12500000 0.37447000 0.87553000 1.0
Cr Cr14 1 0.12447000 0.62500000 0.12553000 1.0
Cr Cr15 1 0.37553000 0.37500000 0.62553000 1.0
Cr Cr16 1 0.37500000 0.62553000 0.37553000 1.0
Cr Cr17 1 0.37447000 0.87553000 0.12500000 1.0
Cr Cr18 1 0.62553000 0.37553000 0.37500000 1.0
Cr Cr19 1 0.62500000 0.12553000 0.12447000 1.0
Cr Cr20 1 0.62447000 0.87500000 0.87447000 1.0
Cr Cr21 1 0.87553000 0.12500000 0.37447000 1.0
Cr Cr22 1 0.87500000 0.87447000 0.62447000 1.0
Cr Cr23 1 0.87447000 0.62447000 0.87500000 1.0
O O24 1 0.11377200 0.10779000 0.38981800 1.0
O O25 1 0.11018200 0.88622800 0.60779000 1.0
O O26 1 0.11226300 0.61226300 0.88773700 1.0
O O27 1 0.14221000 0.13622800 0.86018200 1.0
O O28 1 0.10779000 0.38981800 0.11377200 1.0
O O29 1 0.13773700 0.36226300 0.63773700 1.0
O O30 1 0.13981800 0.64221000 0.36377200 1.0
O O31 1 0.13622800 0.86018200 0.14221000 1.0
O O32 1 0.36377200 0.13981800 0.64221000 1.0
O O33 1 0.36018200 0.35779000 0.86377200 1.0
O O34 1 0.36226300 0.63773700 0.13773700 1.0
O O35 1 0.39221000 0.61018200 0.61377200 1.0
O O36 1 0.35779000 0.86377200 0.36018200 1.0
O O37 1 0.38773700 0.38773700 0.38773700 1.0
O O38 1 0.38981800 0.11377200 0.10779000 1.0
O O39 1 0.38622800 0.89221000 0.88981800 1.0
O O40 1 0.61377200 0.39221000 0.61018200 1.0
O O41 1 0.61018200 0.61377200 0.39221000 1.0
O O42 1 0.61226300 0.88773700 0.11226300 1.0
O O43 1 0.64221000 0.36377200 0.13981800 1.0
O O44 1 0.60779000 0.11018200 0.88622800 1.0
O O45 1 0.63773700 0.13773700 0.36226300 1.0
O O46 1 0.63981800 0.85779000 0.63622800 1.0
O O47 1 0.63622800 0.63981800 0.85779000 1.0
O O48 1 0.86377200 0.36018200 0.35779000 1.0
O O49 1 0.86018200 0.14221000 0.13622800 1.0
O O50 1 0.86226300 0.86226300 0.86226300 1.0
O O51 1 0.89221000 0.88981800 0.38622800 1.0
O O52 1 0.85779000 0.63622800 0.63981800 1.0
O O53 1 0.88773700 0.11226300 0.61226300 1.0
O O54 1 0.88981800 0.38622800 0.89221000 1.0
O O55 1 0.88622800 0.60779000 0.11018200 1.0
