Li3Fe3CoO8

High-Entropy Materials HEA

MP-ID: mp-763428 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li3Fe3CoO8

MP-ID

mp-763428

Elements

Sites

Density

4.3322

g/cm³

Volume

143.85

Å³

Cell a

5.9161

Cell b

5.9161

Cell c

5.0406

α Angle

73.96

β Angle

73.96

γ Angle

59.31

Space Group

Point Group

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
18.20	4.8744	100.0	(1,1,0)
35.98	2.4963	24.5	(1,-1,1)
36.23	2.4797	12.4	(1,1,2)
36.88	2.4372	4.5	(2,2,0)
37.64	2.3896	3.9	(0,0,2)
37.66	2.3886	7.4	(2,0,1)
43.38	2.0858	43.0	(2,0,-1)
43.82	2.0659	20.9	(2,2,2)
47.40	1.9181	3.8	(1,1,-2)
47.62	1.9095	7.7	(3,1,1)
56.65	1.6248	1.6	(3,3,0)
57.03	1.6150	9.8	(3,1,-1)
57.57	1.6009	4.7	(3,3,2)
62.49	1.4863	5.6	(2,2,-2)
62.85	1.4786	11.2	(4,2,1)
63.57	1.4637	5.9	(2,-2,0)
63.88	1.4572	11.3	(2,0,3)
66.73	1.4018	4.5	(3,-1,0)
66.86	1.3993	4.6	(1,-1,3)
67.20	1.3930	4.3	(3,1,3)
74.83	1.2688	1.7	(4,2,-1)
75.41	1.2605	2.4	(3,-1,2)
75.70	1.2565	1.2	(1,1,4)
75.78	1.2552	1.4	(2,0,-3)

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Energy Properties

Formation Energy/atom

-1.73713

eV/atom

Energy/atom

-6.92739

eV/atom

Energy above Hull

0.0614

eV/atom

Uncorrected Energy

-6.0006

eV/atom

Volume/atom

9.59

Å³

c/a Ratio

0.8520

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.9999

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.097330

μB/Å³

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

1.1596

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6407

J/mol·K

Ω Parameter

5.0015

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.098%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0238

smaller = more stable mixing

VEC

4.533

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.157

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8365

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaecccz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-763428

Reference Citation

The crystal structure and related material properties of Li3Fe3CoO8 were obtained from the Materials Project database (MP-ID: mp-763428, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li3Fe3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91604642
_cell_length_b   5.91604642
_cell_length_c   5.04062021
_cell_angle_alpha   73.96329913
_cell_angle_beta   73.96329913
_cell_angle_gamma   59.31406730
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Fe3CoO8
_chemical_formula_sum   'Li3 Fe3 Co1 O8'
_cell_volume   143.84674366
_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  0.75233700  0.75233700  0.49197700  1.0
  Li  Li1  1  0.01063600  0.48857200  0.99689900  1.0
  Li  Li2  1  0.48857200  0.01063600  0.99689900  1.0
  Fe  Fe3  1  0.75654300  0.24529500  0.50021000  1.0
  Fe  Fe4  1  0.24529500  0.75654300  0.50021000  1.0
  Fe  Fe5  1  0.49830300  0.49830300  0.00509900  1.0
  Co  Co6  1  0.00126500  0.00126500  0.99570800  1.0
  O  O7  1  0.84797900  0.36476500  0.77837800  1.0
  O  O8  1  0.36476500  0.84797900  0.77837800  1.0
  O  O9  1  0.61047000  0.61047000  0.25070200  1.0
  O  O10  1  0.10991600  0.10991600  0.24224200  1.0
  O  O11  1  0.88645800  0.88645800  0.74434800  1.0
  O  O12  1  0.39187200  0.39187200  0.76343700  1.0
  O  O13  1  0.65228000  0.13603600  0.22187600  1.0
  O  O14  1  0.13603600  0.65228000  0.22187600  1.0

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