Li4Mn3CuO8
High-Entropy Materials HEAMP-ID: mp-773427 · Space group: R-3m (#166)
Basic Information
Formula
Li4Mn3CuO8
MP-ID
mp-773427
Elements
4
Sites
16
Density
4.2975
g/cm³
Volume
148.42
ų
Cell a
10.2767
Å
Cell b
10.2767
Å
Cell c
14.5287
Å
α Angle
19.52
°
β Angle
19.52
°
γ Angle
33.65
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 18.32 | 4.8429 | 100.0 | (2,2,3) |
| 35.39 | 2.5364 | 14.8 | (2,0,1) |
| 35.39 | 2.5364 | 29.7 | (0,0,1) |
| 37.03 | 2.4278 | 4.8 | (0,2,2) |
| 37.03 | 2.4278 | 9.6 | (2,0,2) |
| 37.13 | 2.4214 | 5.2 | (4,4,6) |
| 43.05 | 2.1012 | 53.8 | (4,2,4) |
| 43.05 | 2.1012 | 26.9 | (2,4,4) |
| 47.15 | 1.9276 | 5.1 | (2,4,5) |
| 47.15 | 1.9276 | 5.1 | (4,2,5) |
| 47.15 | 1.9276 | 5.1 | (4,4,5) |
| 56.98 | 1.6162 | 9.4 | (4,4,7) |
| 56.98 | 1.6162 | 4.7 | (4,6,7) |
| 57.05 | 1.6143 | 2.2 | (6,6,9) |
| 62.45 | 1.4872 | 15.0 | (2,0,0) |
| 62.45 | 1.4872 | 7.5 | (0,2,0) |
| 62.58 | 1.4843 | 14.2 | (6,4,8) |
| 62.58 | 1.4843 | 7.1 | (6,6,8) |
| 65.67 | 1.4217 | 7.5 | (0,2,3) |
| 65.67 | 1.4217 | 5.0 | (4,2,3) |
| 65.67 | 1.4217 | 2.5 | (2,4,3) |
| 73.87 | 1.2829 | 1.4 | (2,-2,-1) |
| 73.87 | 1.2829 | 1.4 | (2,-2,1) |
| 73.87 | 1.2829 | 1.4 | (2,2,1) |
Energy Properties
Formation Energy/atom
-1.92785
eV/atom
Energy/atom
-6.85314
eV/atom
Energy above Hull
0.0922
eV/atom
Uncorrected Energy
-6.1969
eV/atom
Volume/atom
9.28
ų
c/a Ratio
1.4138
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
12.3247
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.083040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1803
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.8131
J/mol·K
Ω Parameter
0.9091
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.840%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0933
smaller = more stable mixing
VEC
4.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.510
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8514
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-773427
Reference Citation
The crystal structure and related material properties of Li4Mn3CuO8 were obtained from the Materials Project database (MP-ID: mp-773427, 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_Li4Mn3CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.27670325
_cell_length_b 10.27670253
_cell_length_c 14.52866675
_cell_angle_alpha 19.52451978
_cell_angle_beta 19.52452312
_cell_angle_gamma 33.64821721
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Mn3CuO8
_chemical_formula_sum 'Li4 Mn3 Cu1 O8'
_cell_volume 148.42379072
_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 0.00000000 0.00000000 0.50000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn6 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.00000000 0.00000000 0.24779500 1.0
O O9 1 0.00000000 0.47548900 0.27656700 1.0
O O10 1 0.47548900 0.00000000 0.27656700 1.0
O O11 1 0.00000000 0.00000000 0.75220500 1.0
O O12 1 0.52451100 0.52451100 0.22754500 1.0
O O13 1 0.00000000 0.52451100 0.72343300 1.0
O O14 1 0.52451100 0.00000000 0.72343300 1.0
O O15 1 0.47548900 0.47548900 0.77245500 1.0
