Li4Mn2Fe3Co3O16
High-Entropy Materials HEAMP-ID: mp-761441 · Space group: P1 (#1)
Basic Information
Formula
Li4Mn2Fe3Co3O16
MP-ID
mp-761441
Elements
5
Sites
28
Density
4.5057
g/cm³
Volume
271.97
ų
Cell a
5.7838
Å
Cell b
5.7891
Å
Cell c
9.3799
Å
α Angle
89.73
°
β Angle
90.72
°
γ Angle
120.00
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 18.92 | 4.6896 | 100.0 | (0,0,0,2) |
| 20.00 | 4.4399 | 30.2 | (1,0,-1,-1) |
| 20.01 | 4.4380 | 29.7 | (1,-1,0,-1) |
| 20.07 | 4.4249 | 24.0 | (0,1,-1,-1) |
| 20.10 | 4.4181 | 23.2 | (0,1,-1,1) |
| 20.17 | 4.4017 | 26.0 | (1,-1,0,1) |
| 20.20 | 4.3967 | 25.3 | (1,0,-1,1) |
| 25.87 | 3.4435 | 9.7 | (1,0,-1,-2) |
| 25.89 | 3.4411 | 8.3 | (1,-1,0,-2) |
| 25.99 | 3.4280 | 8.9 | (0,1,-1,-2) |
| 26.04 | 3.4217 | 8.2 | (0,1,-1,2) |
| 26.15 | 3.4072 | 7.3 | (1,-1,0,2) |
| 26.18 | 3.4034 | 7.1 | (1,0,-1,2) |
| 33.61 | 2.6662 | 8.2 | (1,0,-1,-3) |
| 33.64 | 2.6643 | 8.7 | (1,-1,0,-3) |
| 33.76 | 2.6551 | 8.8 | (0,1,-1,-3) |
| 33.82 | 2.6506 | 9.0 | (0,1,-1,3) |
| 33.95 | 2.6408 | 9.0 | (1,-1,0,3) |
| 33.98 | 2.6382 | 8.9 | (1,0,-1,3) |
| 35.82 | 2.5068 | 6.6 | (0,2,-2,0) |
| 35.84 | 2.5055 | 8.9 | (2,-2,0,0) |
| 35.86 | 2.5043 | 8.3 | (2,0,-2,0) |
| 36.29 | 2.4752 | 12.5 | (2,-1,-1,-2) |
| 36.36 | 2.4710 | 12.6 | (1,1,-2,-2) |
Energy Properties
Formation Energy/atom
-1.68641
eV/atom
Energy/atom
-7.11275
eV/atom
Energy above Hull
0.0803
eV/atom
Uncorrected Energy
-6.1838
eV/atom
Volume/atom
9.71
ų
c/a Ratio
1.6218
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
21.0000
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.077210
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
1.2649
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5164
J/mol·K
Ω Parameter
1.6069
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.083%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9878
smaller = more stable mixing
VEC
4.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.849
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7859
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-761441
Reference Citation
The crystal structure and related material properties of Li4Mn2Fe3Co3O16 were obtained from the Materials Project database (MP-ID: mp-761441, 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_Li4Mn2Fe3Co3O16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78383115
_cell_length_b 5.78911085
_cell_length_c 9.37990558
_cell_angle_alpha 89.73461807
_cell_angle_beta 90.71593118
_cell_angle_gamma 119.99930416
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Mn2Fe3Co3O16
_chemical_formula_sum 'Li4 Mn2 Fe3 Co3 O16'
_cell_volume 271.97247543
_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 0.33295900 0.67163100 0.90129900 1.0
Li Li1 1 0.00849500 0.00196200 0.99541300 1.0
Li Li2 1 0.00927800 0.00314900 0.49444900 1.0
Li Li3 1 0.66235900 0.32937700 0.39788700 1.0
Mn Mn4 1 0.32982200 0.65839700 0.48365400 1.0
Mn Mn5 1 0.66573500 0.33825700 0.98580900 1.0
Fe Fe6 1 0.66367300 0.83490000 0.21089400 1.0
Fe Fe7 1 0.83468600 0.66068500 0.71308600 1.0
Fe Fe8 1 0.83102400 0.16763500 0.71354000 1.0
Co Co9 1 0.17119600 0.83052900 0.21354700 1.0
Co Co10 1 0.17408300 0.34246800 0.21432600 1.0
Co Co11 1 0.34366700 0.17004400 0.71349500 1.0
O O12 1 0.16548700 0.83301600 0.60015500 1.0
O O13 1 0.03863800 0.51845600 0.33584900 1.0
O O14 1 0.31209300 0.65086600 0.11016200 1.0
O O15 1 0.01896200 0.01508000 0.30428800 1.0
O O16 1 0.01114000 0.99617300 0.80687500 1.0
O O17 1 0.17035500 0.33198400 0.59713600 1.0
O O18 1 0.47222600 0.95716800 0.34452800 1.0
O O19 1 0.46358000 0.50289800 0.34304600 1.0
O O20 1 0.32946300 0.16732300 0.10120900 1.0
O O21 1 0.66794900 0.82541000 0.59604100 1.0
O O22 1 0.51499600 0.47764600 0.83809100 1.0
O O23 1 0.51319900 0.04178200 0.84698700 1.0
O O24 1 0.66135600 0.33962200 0.60617700 1.0
O O25 1 0.83412500 0.66780200 0.09786300 1.0
O O26 1 0.95849600 0.49083600 0.84667300 1.0
O O27 1 0.84095800 0.17520500 0.09536000 1.0
