Li3Fe2Co3O10
High-Entropy Materials HEAMP-ID: mp-759196 · Space group: Pm (#6)
Basic Information
Formula
Li3Fe2Co3O10
MP-ID
mp-759196
Elements
4
Sites
36
Density
4.4256
g/cm³
Volume
352.18
ų
Cell a
2.8766
Å
Cell b
5.2580
Å
Cell c
23.3395
Å
α Angle
86.06
°
β Angle
90.00
°
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 |
|---|---|---|---|
| 3.79 | 23.2843 | 2.8 | (0,0,1) |
| 18.06 | 4.9106 | 100.0 | (0,1,2) |
| 36.31 | 2.4739 | 9.7 | (0,1,-8) |
| 36.60 | 2.4553 | 4.6 | (0,2,4) |
| 36.72 | 2.4473 | 22.8 | (1,0,5) |
| 37.87 | 2.3758 | 6.7 | (1,1,-3) |
| 38.67 | 2.3284 | 3.1 | (0,0,10) |
| 42.93 | 2.1069 | 17.9 | (0,2,-6) |
| 44.35 | 2.0425 | 34.6 | (1,1,7) |
| 47.26 | 1.9234 | 6.3 | (1,2,-1) |
| 48.92 | 1.8620 | 3.4 | (0,1,12) |
| 55.94 | 1.6438 | 5.6 | (0,3,-4) |
| 56.20 | 1.6369 | 1.3 | (0,3,6) |
| 57.99 | 1.5904 | 8.7 | (1,2,9) |
| 62.00 | 1.4967 | 9.4 | (1,3,1) |
| 64.22 | 1.4504 | 4.1 | (0,2,14) |
| 64.82 | 1.4383 | 4.9 | (2,0,0) |
| 64.83 | 1.4381 | 8.3 | (1,1,-13) |
| 67.12 | 1.3946 | 4.8 | (1,2,-11) |
| 67.91 | 1.3803 | 4.2 | (2,1,2) |
| 68.71 | 1.3661 | 3.4 | (1,0,15) |
| 75.29 | 1.2622 | 1.4 | (1,3,-9) |
| 75.73 | 1.2559 | 1.6 | (1,3,11) |
| 76.63 | 1.2434 | 1.9 | (2,1,-8) |
Energy Properties
Formation Energy/atom
-1.59382
eV/atom
Energy/atom
-6.79086
eV/atom
Energy above Hull
0.0586
eV/atom
Uncorrected Energy
-5.8855
eV/atom
Volume/atom
9.78
ų
c/a Ratio
8.1136
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
21.1987
μB
Mag. Ordering
FiM
Mag. Sites
11
Magnetization/Volume
0.060190
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1679
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.7102
J/mol·K
Ω Parameter
1.1772
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.098%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9908
smaller = more stable mixing
VEC
4.778
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.965
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8425
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-759196
Reference Citation
The crystal structure and related material properties of Li3Fe2Co3O10 were obtained from the Materials Project database (MP-ID: mp-759196, 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_Li3Fe2Co3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87658400
_cell_length_b 5.25802800
_cell_length_c 23.33946430
_cell_angle_alpha 86.06061849
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Fe2Co3O10
_chemical_formula_sum 'Li6 Fe4 Co6 O20'
_cell_volume 352.17904724
_cell_formula_units_Z 2
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 0.80190400 0.60416600 1.0
Li Li1 1 0.50000000 0.79405400 0.10085200 1.0
Li Li2 1 0.00000000 0.43621700 0.78774600 1.0
Li Li3 1 0.50000000 0.15978500 0.91288400 1.0
Li Li4 1 0.50000000 0.42886600 0.28652800 1.0
Li Li5 1 0.00000000 0.16874000 0.41115500 1.0
Fe Fe6 1 0.00000000 0.90286800 0.30145200 1.0
Fe Fe7 1 0.00000000 0.49940500 0.50390700 1.0
Fe Fe8 1 0.00000000 0.30596200 0.09582900 1.0
Fe Fe9 1 0.50000000 0.09201800 0.19847100 1.0
Co Co10 1 0.50000000 0.90797900 0.80049300 1.0
Co Co11 1 0.00000000 0.69391400 0.89612300 1.0
Co Co12 1 0.50000000 0.51080800 0.99509900 1.0
Co Co13 1 0.50000000 0.68844200 0.40181600 1.0
Co Co14 1 0.50000000 0.29662700 0.60442600 1.0
Co Co15 1 0.00000000 0.10288500 0.70196900 1.0
O O16 1 0.50000000 0.99912400 0.65317400 1.0
O O17 1 0.50000000 0.79359800 0.94255700 1.0
O O18 1 0.00000000 0.80894600 0.75457900 1.0
O O19 1 0.00000000 0.97892300 0.14482000 1.0
O O20 1 0.00000000 0.80523700 0.44649600 1.0
O O21 1 0.50000000 0.59455900 0.84635700 1.0
O O22 1 0.50000000 0.78013700 0.25436700 1.0
O O23 1 0.50000000 0.60723400 0.55769500 1.0
O O24 1 0.00000000 0.39423900 0.94733300 1.0
O O25 1 0.00000000 0.56972700 0.35620100 1.0
O O26 1 0.00000000 0.40085900 0.64999700 1.0
O O27 1 0.00000000 0.62879300 0.03986300 1.0
O O28 1 0.50000000 0.38391600 0.45006800 1.0
O O29 1 0.50000000 0.20896300 0.75057700 1.0
O O30 1 0.50000000 0.42543200 0.14242500 1.0
O O31 1 0.00000000 0.18289600 0.55939100 1.0
O O32 1 0.00000000 0.01022000 0.84895700 1.0
O O33 1 0.00000000 0.22242700 0.25130200 1.0
O O34 1 0.50000000 0.21539500 0.04295400 1.0
O O35 1 0.50000000 0.00126400 0.35791100 1.0
