Li6Fe3Co5O16
High-Entropy Materials HEAMP-ID: mp-759074 · Space group: Pm (#6)
Basic Information
Formula
Li6Fe3Co5O16
MP-ID
mp-759074
Elements
4
Sites
30
Density
4.3680
g/cm³
Volume
288.86
ų
Cell a
5.2424
Å
Cell b
2.9085
Å
Cell c
18.9991
Å
α Angle
90.00
°
β Angle
85.65
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 4.66 | 18.9444 | 1.8 | (0,0,1) |
| 17.94 | 4.9437 | 100.0 | (1,0,-1) |
| 36.20 | 2.4815 | 11.5 | (1,0,7) |
| 36.24 | 2.4785 | 23.9 | (0,1,4) |
| 36.35 | 2.4719 | 4.8 | (2,0,-2) |
| 37.66 | 2.3885 | 7.4 | (1,1,3) |
| 38.00 | 2.3680 | 3.6 | (0,0,8) |
| 43.23 | 2.0929 | 20.1 | (2,0,6) |
| 43.61 | 2.0756 | 40.2 | (1,1,-5) |
| 47.19 | 1.9259 | 7.5 | (2,1,2) |
| 47.79 | 1.9032 | 3.8 | (1,0,-9) |
| 55.79 | 1.6479 | 1.7 | (3,0,-3) |
| 56.43 | 1.6307 | 4.9 | (3,0,5) |
| 57.02 | 1.6152 | 9.3 | (2,1,-6) |
| 61.96 | 1.4978 | 10.9 | (3,1,1) |
| 62.72 | 1.4814 | 5.1 | (2,0,-10) |
| 64.03 | 1.4543 | 5.6 | (0,2,0) |
| 64.20 | 1.4508 | 10.1 | (1,1,11) |
| 67.00 | 1.3968 | 4.4 | (2,1,10) |
| 67.09 | 1.3952 | 4.4 | (1,2,-1) |
| 67.51 | 1.3875 | 4.1 | (0,1,12) |
| 74.49 | 1.2738 | 1.7 | (3,1,-7) |
| 75.59 | 1.2580 | 1.3 | (3,1,9) |
| 75.82 | 1.2547 | 2.3 | (1,2,7) |
Energy Properties
Formation Energy/atom
-1.65050
eV/atom
Energy/atom
-6.70710
eV/atom
Energy above Hull
0.0670
eV/atom
Uncorrected Energy
-5.8421
eV/atom
Volume/atom
9.63
ų
c/a Ratio
3.6241
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
20.0690
μB
Mag. Ordering
FM
Mag. Sites
11
Magnetization/Volume
0.069480
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.533
Element Family
Metalloid-Nonmetal
Solute Fraction
0.467
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1860
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.8607
J/mol·K
Ω Parameter
0.9750
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.062%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0206
smaller = more stable mixing
VEC
4.633
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.025
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8555
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-759074
Reference Citation
The crystal structure and related material properties of Li6Fe3Co5O16 were obtained from the Materials Project database (MP-ID: mp-759074, 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_Li6Fe3Co5O16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24241482
_cell_length_b 2.90854200
_cell_length_c 18.99913942
_cell_angle_alpha 90.00000000
_cell_angle_beta 85.64784337
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6Fe3Co5O16
_chemical_formula_sum 'Li6 Fe3 Co5 O16'
_cell_volume 288.85942332
_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 0.01662700 0.00000000 0.00921900 1.0
Li Li1 1 0.23393500 0.00000000 0.23924600 1.0
Li Li2 1 0.37401300 0.50000000 0.37664600 1.0
Li Li3 1 0.51878000 0.00000000 0.51148400 1.0
Li Li4 1 0.73315500 0.00000000 0.73782000 1.0
Li Li5 1 0.87209000 0.50000000 0.87470800 1.0
Fe Fe6 1 0.61647600 0.00000000 0.12209000 1.0
Fe Fe7 1 0.74429500 0.50000000 0.25090100 1.0
Fe Fe8 1 0.88113600 0.00000000 0.37958100 1.0
Co Co9 1 0.00917200 0.50000000 0.50378100 1.0
Co Co10 1 0.12281400 0.00000000 0.62549800 1.0
Co Co11 1 0.24711300 0.50000000 0.75164200 1.0
Co Co12 1 0.37258000 0.00000000 0.87404700 1.0
Co Co13 1 0.50721800 0.50000000 0.99546500 1.0
O O14 1 0.04508900 0.50000000 0.31712900 1.0
O O15 1 0.16776600 0.00000000 0.44625000 1.0
O O16 1 0.07273700 0.00000000 0.81044200 1.0
O O17 1 0.35920200 0.00000000 0.04843800 1.0
O O18 1 0.26903300 0.50000000 0.56903100 1.0
O O19 1 0.21987700 0.50000000 0.93518200 1.0
O O20 1 0.45765900 0.50000000 0.18447200 1.0
O O21 1 0.38175700 0.00000000 0.68913900 1.0
O O22 1 0.58083200 0.00000000 0.31554300 1.0
O O23 1 0.54352000 0.50000000 0.80964100 1.0
O O24 1 0.77592600 0.50000000 0.05704800 1.0
O O25 1 0.71959600 0.50000000 0.44392500 1.0
O O26 1 0.66304700 0.00000000 0.93788300 1.0
O O27 1 0.89844300 0.00000000 0.19201900 1.0
O O28 1 0.87349900 0.00000000 0.56066600 1.0
O O29 1 0.97209300 0.50000000 0.68109100 1.0
