Li3CrFe3O8

High-Entropy Materials HEA

MP-ID: mp-754773 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li3CrFe3O8

MP-ID

mp-754773

Elements

Sites

Density

4.0390

g/cm³

Volume

151.44

Å³

Cell a

6.0093

Cell b

6.0093

Cell c

6.0093

α Angle

59.43

β Angle

59.43

γ Angle

59.43

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
18.00	4.9277	100.0	(1,1,1)
35.32	2.5411	25.5	(1,-1,1)
35.32	2.5411	12.8	(1,1,-1)
36.47	2.4639	4.2	(2,2,2)
36.91	2.4354	10.7	(2,0,0)
42.75	2.1152	45.6	(2,0,2)
42.75	2.1152	22.8	(2,2,0)
46.73	1.9437	11.9	(3,1,1)
55.98	1.6426	1.6	(3,3,3)
56.30	1.6341	9.7	(3,1,3)
56.30	1.6341	4.9	(3,3,1)
61.75	1.5022	18.0	(4,2,2)
62.35	1.4893	6.2	(2,-2,0)
62.35	1.4893	12.5	(2,0,-2)
65.47	1.4256	9.3	(3,-1,1)
65.47	1.4256	4.6	(3,1,-1)
73.74	1.2849	3.7	(3,-1,-1)
73.89	1.2826	1.6	(4,2,4)
74.44	1.2745	2.6	(4,0,2)
74.44	1.2745	1.3	(4,2,0)
74.71	1.2705	1.2	(2,-2,2)
77.48	1.2319	2.5	(4,4,4)
78.56	1.2177	8.3	(4,0,0)
80.60	1.1919	1.7	(3,3,5)

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Energy Properties

Formation Energy/atom

-1.92134

eV/atom

Energy/atom

-7.27958

eV/atom

Energy above Hull

0.0756

eV/atom

Uncorrected Energy

-6.3287

eV/atom

Volume/atom

10.10

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.112260

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

17.4079

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.173%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0345

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.348

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8365

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabufza aaaefvum

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-754773

Reference Citation

The crystal structure and related material properties of Li3CrFe3O8 were obtained from the Materials Project database (MP-ID: mp-754773, 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_Li3CrFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.00925424
_cell_length_b   6.00925424
_cell_length_c   6.00925480
_cell_angle_alpha   59.42587321
_cell_angle_beta   59.42587321
_cell_angle_gamma   59.42588217
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3CrFe3O8
_chemical_formula_sum   'Li3 Cr1 Fe3 O8'
_cell_volume   151.43847264
_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  0.00000000  0.50000000  0.00000000  1.0
  Li  Li1  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li2  1  0.50000000  0.00000000  0.00000000  1.0
  Cr  Cr3  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe4  1  0.50000000  0.00000000  0.50000000  1.0
  Fe  Fe5  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe6  1  0.00000000  0.50000000  0.50000000  1.0
  O  O7  1  0.25885300  0.25885300  0.25885300  1.0
  O  O8  1  0.76905400  0.24456400  0.76905400  1.0
  O  O9  1  0.76905400  0.76905400  0.24456400  1.0
  O  O10  1  0.74114700  0.74114700  0.74114700  1.0
  O  O11  1  0.24456400  0.76905400  0.76905400  1.0
  O  O12  1  0.23094600  0.75543600  0.23094600  1.0
  O  O13  1  0.23094600  0.23094600  0.75543600  1.0
  O  O14  1  0.75543600  0.23094600  0.23094600  1.0

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