Li2Fe2Co3O10
High-Entropy Materials HEAMP-ID: mp-759569 · Space group: Pm (#6)
Basic Information
Formula
Li2Fe2Co3O10
MP-ID
mp-759569
Elements
4
Sites
34
Density
4.2632
g/cm³
Volume
360.19
ų
Cell a
5.2059
Å
Cell b
2.9126
Å
Cell c
23.8339
Å
α Angle
90.00
°
β Angle
94.65
°
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 |
|---|---|---|---|
| 3.72 | 23.7553 | 2.2 | (0,0,1) |
| 18.09 | 4.9030 | 100.0 | (1,0,-2) |
| 36.05 | 2.4916 | 10.3 | (1,0,8) |
| 36.17 | 2.4831 | 22.8 | (0,1,5) |
| 36.66 | 2.4515 | 4.2 | (2,0,-4) |
| 37.62 | 2.3910 | 6.2 | (1,1,3) |
| 37.87 | 2.3755 | 3.1 | (0,0,10) |
| 43.21 | 2.0935 | 17.0 | (2,0,6) |
| 43.66 | 2.0733 | 34.3 | (1,1,-7) |
| 47.31 | 1.9215 | 6.3 | (2,1,1) |
| 47.83 | 1.9017 | 3.3 | (1,0,-12) |
| 56.29 | 1.6343 | 1.3 | (3,0,-6) |
| 56.62 | 1.6256 | 5.1 | (3,0,4) |
| 57.26 | 1.6089 | 9.4 | (2,1,-9) |
| 62.28 | 1.4907 | 8.7 | (3,1,-1) |
| 62.98 | 1.4760 | 4.1 | (2,0,-14) |
| 63.93 | 1.4563 | 4.8 | (0,2,0) |
| 63.93 | 1.4562 | 8.7 | (1,1,13) |
| 66.80 | 1.4005 | 4.4 | (2,1,11) |
| 67.04 | 1.3960 | 4.4 | (1,2,-2) |
| 67.30 | 1.3913 | 3.8 | (0,1,15) |
| 74.97 | 1.2668 | 1.6 | (3,1,-11) |
| 75.54 | 1.2586 | 1.3 | (3,1,9) |
| 75.64 | 1.2573 | 2.1 | (1,2,8) |
Energy Properties
Formation Energy/atom
-1.39192
eV/atom
Energy/atom
-6.78238
eV/atom
Energy above Hull
0.1477
eV/atom
Uncorrected Energy
-5.8238
eV/atom
Volume/atom
10.59
ų
c/a Ratio
4.5783
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
27.9904
μB
Mag. Ordering
FM
Mag. Sites
11
Magnetization/Volume
0.077710
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.588
Element Family
Metalloid-Nonmetal
Solute Fraction
0.412
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1218
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.3265
J/mol·K
Ω Parameter
1.5234
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.803%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9368
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.739
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8092
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-759569
Reference Citation
The crystal structure and related material properties of Li2Fe2Co3O10 were obtained from the Materials Project database (MP-ID: mp-759569, 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_Li2Fe2Co3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20589492
_cell_length_b 2.91258316
_cell_length_c 23.83384511
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.65284826
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Fe2Co3O10
_chemical_formula_sum 'Li4 Fe4 Co6 O20'
_cell_volume 360.19215963
_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 0.40057367 0.50000000 0.70257297 1.0
Li Li1 1 0.39902979 -0.00000000 0.19889879 1.0
Li Li2 1 0.80276499 0.50000000 0.89893557 1.0
Li Li3 1 0.80215734 0.00000000 0.40143460 1.0
Fe Fe4 1 0.11281687 -0.00000000 0.30110350 1.0
Fe Fe5 1 0.48909140 -0.00000000 0.50380934 1.0
Fe Fe6 1 0.69834334 0.00000000 0.09547683 1.0
Fe Fe7 1 0.89864244 0.50000000 0.19862662 1.0
Co Co8 1 0.09730517 0.50000000 0.79881913 1.0
Co Co9 1 0.29425946 -0.00000000 0.89794568 1.0
Co Co10 1 0.49173568 0.50000000 0.99667151 1.0
Co Co11 1 0.30204110 0.50000000 0.40244932 1.0
Co Co12 1 0.70705030 0.50000000 0.60333886 1.0
Co Co13 1 0.90456956 0.00000000 0.70122165 1.0
O O14 1 0.00594843 0.50000000 0.65698110 1.0
O O15 1 0.19272483 0.50000000 0.94505900 1.0
O O16 1 0.21265017 -0.00000000 0.74694502 1.0
O O17 1 0.02039823 -0.00000000 0.15250618 1.0
O O18 1 0.18045724 -0.00000000 0.44555824 1.0
O O19 1 0.39880550 0.50000000 0.84937133 1.0
O O20 1 0.22437473 0.50000000 0.24979617 1.0
O O21 1 0.41051084 0.50000000 0.55640463 1.0
O O22 1 0.60740845 0.00000000 0.94884752 1.0
O O23 1 0.42235706 0.00000000 0.35943807 1.0
O O24 1 0.60075557 0.00000000 0.65224809 1.0
O O25 1 0.38203156 -0.00000000 0.03823686 1.0
O O26 1 0.60708825 0.50000000 0.45098325 1.0
O O27 1 0.79805922 0.50000000 0.74604919 1.0
O O28 1 0.57648764 0.50000000 0.14623107 1.0
O O29 1 0.81420265 0.00000000 0.56134066 1.0
O O30 1 0.98026970 -0.00000000 0.85014517 1.0
O O31 1 0.77961175 0.00000000 0.24475590 1.0
O O32 1 0.78788243 0.50000000 0.04401554 1.0
O O33 1 0.99713764 0.50000000 0.35407661 1.0
