Li4FeCo5O12

High-Entropy Materials HEA

MP-ID: mp-756543 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li4FeCo5O12

MP-ID

mp-756543

Elements

Sites

Density

4.5121

g/cm³

Volume

209.87

Å³

Cell a

4.9485

Cell b

4.9242

Cell c

9.9620

α Angle

89.92

β Angle

89.95

γ Angle

59.83

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
17.81	4.9810	100.0	(0,0,2)
36.06	2.4905	4.9	(0,0,4)
36.31	2.4743	7.4	(2,1,0)
37.62	2.3909	7.2	(1,2,1)
37.63	2.3903	7.3	(1,-1,-1)
37.64	2.3898	7.2	(1,-1,1)
37.65	2.3893	7.3	(1,2,-1)
40.70	2.2168	7.5	(2,1,2)
40.73	2.2151	7.5	(2,1,-2)
40.86	2.2084	1.7	(1,2,2)
40.88	2.2075	1.7	(1,-1,-2)
40.90	2.2066	1.7	(1,-1,2)
40.91	2.2059	1.7	(1,2,-2)
45.71	1.9850	1.4	(2,1,3)
45.75	1.9832	1.4	(2,1,-3)
45.85	1.9791	7.6	(1,2,3)
45.87	1.9781	7.4	(1,-1,-3)
45.90	1.9772	7.6	(1,-1,3)
45.92	1.9764	7.4	(1,2,-3)
52.08	1.7561	6.2	(2,1,4)
52.13	1.7544	6.6	(2,1,-4)
55.33	1.6603	1.2	(0,0,6)
59.66	1.5499	4.3	(1,2,5)
59.69	1.5491	3.9	(1,-1,-5)

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Energy Properties

Formation Energy/atom

-1.55769

eV/atom

Energy/atom

-6.60989

eV/atom

Energy above Hull

0.0737

eV/atom

Uncorrected Energy

-5.7603

eV/atom

Volume/atom

9.54

Å³

c/a Ratio

2.0131

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0128

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.023890

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1178

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2934

J/mol·K

Ω Parameter

0.6854

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.078%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0028

smaller = more stable mixing

VEC

4.773

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.089

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8063

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeajdp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756543

Reference Citation

The crystal structure and related material properties of Li4FeCo5O12 were obtained from the Materials Project database (MP-ID: mp-756543, 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_Li4FeCo5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94850254
_cell_length_b   4.92415171
_cell_length_c   9.96202867
_cell_angle_alpha   89.91771909
_cell_angle_beta   89.94540489
_cell_angle_gamma   59.83343798
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4FeCo5O12
_chemical_formula_sum   'Li4 Fe1 Co5 O12'
_cell_volume   209.87070079
_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  0.15394600  0.51115700  0.74848600  1.0
  Li  Li1  1  0.34154900  0.49716800  0.25092200  1.0
  Li  Li2  1  0.65388800  0.50839500  0.74907100  1.0
  Li  Li3  1  0.84061200  0.49895000  0.24979000  1.0
  Fe  Fe4  1  0.00324600  0.99918700  0.00019100  1.0
  Co  Co5  1  0.16475700  0.66880500  0.49923200  1.0
  Co  Co6  1  0.66866900  0.66766700  0.00003700  1.0
  Co  Co7  1  0.33757600  0.32915800  0.99972800  1.0
  Co  Co8  1  0.83636100  0.32536900  0.49986000  1.0
  Co  Co9  1  0.49930100  0.99953300  0.49953400  1.0
  O  O10  1  0.01042900  0.64639500  0.10585700  1.0
  O  O11  1  0.34648600  0.64809500  0.89433300  1.0
  O  O12  1  0.16355800  0.33594200  0.39881100  1.0
  O  O13  1  0.50714400  0.65675400  0.39895500  1.0
  O  O14  1  0.49784900  0.33653900  0.60044900  1.0
  O  O15  1  0.16458700  0.00222800  0.59584200  1.0
  O  O16  1  0.83437000  0.65744800  0.60000800  1.0
  O  O17  1  0.65856500  0.34979900  0.10577300  1.0
  O  O18  1  0.33836600  0.99854900  0.09859600  1.0
  O  O19  1  0.99522100  0.35115000  0.89377800  1.0
  O  O20  1  0.66874800  0.99778300  0.90147200  1.0
  O  O21  1  0.83034500  0.00451700  0.40332200  1.0

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