Li4Cr2Fe3Co3O16
High-Entropy Materials HEAMP-ID: mp-774878 · Space group: Cm (#8)
Basic Information
Formula
Li4Cr2Fe3Co3O16
MP-ID
mp-774878
Elements
5
Sites
28
Density
4.5086
g/cm³
Volume
269.63
ų
Cell a
5.7598
Å
Cell b
5.7598
Å
Cell c
9.3812
Å
α Angle
89.61
°
β Angle
89.61
°
γ Angle
60.04
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
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 | 4.6905 | 100.0 | (0,0,0,2) |
| 20.10 | 4.4176 | 23.7 | (1,1,-2,1) |
| 20.12 | 4.4127 | 44.7 | (1,0,-1,1) |
| 20.19 | 4.3986 | 40.5 | (1,0,-1,-1) |
| 20.23 | 4.3893 | 21.4 | (1,1,-2,-1) |
| 25.98 | 3.4300 | 7.1 | (1,1,-2,2) |
| 26.02 | 3.4244 | 13.3 | (1,0,-1,2) |
| 26.12 | 3.4111 | 13.0 | (1,0,-1,-2) |
| 26.18 | 3.4035 | 6.6 | (1,1,-2,-2) |
| 33.71 | 2.6586 | 7.9 | (1,1,-2,3) |
| 33.77 | 2.6544 | 15.5 | (1,0,-1,3) |
| 33.89 | 2.6451 | 15.3 | (1,0,-1,-3) |
| 33.96 | 2.6400 | 7.9 | (1,1,-2,-3) |
| 36.00 | 2.4951 | 13.5 | (2,0,-2,0) |
| 36.02 | 2.4935 | 6.5 | (2,2,-4,0) |
| 36.50 | 2.4616 | 22.1 | (2,1,-3,2) |
| 36.60 | 2.4553 | 22.0 | (1,-1,0,2) |
| 36.73 | 2.4469 | 23.9 | (2,1,-3,-2) |
| 37.24 | 2.4145 | 13.6 | (2,2,-4,1) |
| 37.25 | 2.4136 | 25.9 | (2,0,-2,1) |
| 37.33 | 2.4089 | 24.2 | (2,0,-2,-1) |
| 37.39 | 2.4052 | 12.1 | (2,2,-4,-1) |
| 38.38 | 2.3452 | 9.2 | (0,0,0,4) |
| 40.85 | 2.2088 | 8.5 | (2,2,-4,2) |
Energy Properties
Formation Energy/atom
-1.71021
eV/atom
Energy/atom
-7.17162
eV/atom
Energy above Hull
0.1105
eV/atom
Uncorrected Energy
-6.2191
eV/atom
Volume/atom
9.63
ų
c/a Ratio
1.6287
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
17.0059
μB
Mag. Ordering
FiM
Mag. Sites
7
Magnetization/Volume
0.063070
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
1.8519
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.124%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9797
smaller = more stable mixing
VEC
4.679
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.608
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7859
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-774878
Reference Citation
The crystal structure and related material properties of Li4Cr2Fe3Co3O16 were obtained from the Materials Project database (MP-ID: mp-774878, 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_Li4Cr2Fe3Co3O16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75978862
_cell_length_b 5.75978862
_cell_length_c 9.38121656
_cell_angle_alpha 89.61496221
_cell_angle_beta 89.61496221
_cell_angle_gamma 60.04157817
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Cr2Fe3Co3O16
_chemical_formula_sum 'Li4 Cr2 Fe3 Co3 O16'
_cell_volume 269.63210752
_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 0.33251600 0.33251600 0.89513400 1.0
Li Li1 1 0.99674700 0.99674700 0.99825400 1.0
Li Li2 1 0.99392000 0.99392000 0.49533900 1.0
Li Li3 1 0.66658900 0.66658900 0.39215500 1.0
Cr Cr4 1 0.33687800 0.33687800 0.48789300 1.0
Cr Cr5 1 0.66789200 0.66789200 0.98853000 1.0
Fe Fe6 1 0.16987900 0.16987900 0.21504200 1.0
Fe Fe7 1 0.33761200 0.82946500 0.71442500 1.0
Fe Fe8 1 0.82946500 0.33761200 0.71442500 1.0
Co Co9 1 0.17085500 0.65966400 0.21303000 1.0
Co Co10 1 0.65966400 0.17085500 0.21303000 1.0
Co Co11 1 0.82953700 0.82953700 0.71494000 1.0
O O12 1 0.16229100 0.67670600 0.60260500 1.0
O O13 1 0.48080200 0.48080200 0.33164100 1.0
O O14 1 0.34013900 0.34013900 0.10611200 1.0
O O15 1 0.99291200 0.99291200 0.30799200 1.0
O O16 1 0.99703100 0.99703100 0.80957300 1.0
O O17 1 0.67670600 0.16229100 0.60260500 1.0
O O18 1 0.03829500 0.48902000 0.33959600 1.0
O O19 1 0.48902000 0.03829500 0.33959600 1.0
O O20 1 0.83606200 0.83606200 0.10645100 1.0
O O21 1 0.15984300 0.15984300 0.59962500 1.0
O O22 1 0.51941200 0.96266200 0.83666700 1.0
O O23 1 0.96266200 0.51941200 0.83666700 1.0
O O24 1 0.66726700 0.66726700 0.60998500 1.0
O O25 1 0.32598600 0.83010100 0.09815600 1.0
O O26 1 0.51898400 0.51898400 0.83863000 1.0
O O27 1 0.83010100 0.32598600 0.09815600 1.0
