Li2CrFe3O8

High-Entropy Materials HEA

MP-ID: mp-754888 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Li2CrFe3O8

MP-ID

mp-754888

Elements

Sites

Density

4.1427

g/cm³

Volume

289.73

Å³

Cell a

5.8903

Cell b

5.8903

Cell c

9.5996

α Angle

90.00

β Angle

90.00

γ Angle

119.55

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
18.49	4.7998	100.0	(0,0,0,2)
19.64	4.5204	97.5	(1,0,-1,1)
19.74	4.4967	50.7	(1,-1,0,1)
25.43	3.5030	33.6	(1,0,-1,2)
25.51	3.4919	15.8	(1,-1,0,2)
33.00	2.7141	32.3	(1,0,-1,3)
33.07	2.7090	15.6	(1,-1,0,3)
35.02	2.5620	14.7	(2,0,-2,0)
35.27	2.5448	7.7	(2,-2,0,0)
35.59	2.5226	26.6	(1,1,-2,2)
35.77	2.5102	52.0	(2,-1,-1,2)
36.29	2.4754	56.5	(2,0,-2,1)
36.53	2.4598	25.5	(2,-2,0,1)
37.47	2.3999	9.5	(0,0,0,4)
39.89	2.2602	41.6	(2,0,-2,2)
40.11	2.2483	19.2	(2,-2,0,2)
45.35	2.0000	65.7	(2,0,-2,3)
45.54	1.9917	33.1	(2,-2,0,3)
47.82	1.9020	3.1	(2,1,-3,1)
48.06	1.8932	2.7	(3,-1,-2,1)
48.20	1.8879	3.5	(3,-2,-1,1)
48.82	1.8654	1.2	(1,1,-2,4)
48.96	1.8604	2.1	(2,-1,-1,4)
50.75	1.7990	5.8	(2,1,-3,2)

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Energy Properties

Formation Energy/atom

-1.80446

eV/atom

Energy/atom

-7.40908

eV/atom

Energy above Hull

0.1192

eV/atom

Uncorrected Energy

-6.3903

eV/atom

Volume/atom

10.35

Å³

c/a Ratio

1.6297

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

32.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.110450

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

24.1882

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.179%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9839

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.246

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzfwd aaacxiqc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-754888

Reference Citation

The crystal structure and related material properties of Li2CrFe3O8 were obtained from the Materials Project database (MP-ID: mp-754888, 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_Li2CrFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89027554
_cell_length_b   5.89027554
_cell_length_c   9.59957300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.55164566
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CrFe3O8
_chemical_formula_sum   'Li4 Cr2 Fe6 O16'
_cell_volume   289.73315684
_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  0.33199200  0.66800800  0.89438500  1.0
  Li  Li1  1  0.99974500  0.00025500  0.99742700  1.0
  Li  Li2  1  0.00025500  0.99974500  0.49742700  1.0
  Li  Li3  1  0.66800800  0.33199200  0.39438500  1.0
  Cr  Cr4  1  0.33590900  0.66409100  0.48468000  1.0
  Cr  Cr5  1  0.66409100  0.33590900  0.98468000  1.0
  Fe  Fe6  1  0.16880600  0.33822000  0.21291900  1.0
  Fe  Fe7  1  0.66178000  0.83119400  0.21291900  1.0
  Fe  Fe8  1  0.16872200  0.83127800  0.21310900  1.0
  Fe  Fe9  1  0.83127800  0.16872200  0.71310900  1.0
  Fe  Fe10  1  0.33822000  0.16880600  0.71291900  1.0
  Fe  Fe11  1  0.83119400  0.66178000  0.71291900  1.0
  O  O12  1  0.16662600  0.32688300  0.60093800  1.0
  O  O13  1  0.48123800  0.51876200  0.34095800  1.0
  O  O14  1  0.33338600  0.66661400  0.10249300  1.0
  O  O15  1  0.99952700  0.00047300  0.31022400  1.0
  O  O16  1  0.00047300  0.99952700  0.81022400  1.0
  O  O17  1  0.67311700  0.83337400  0.60093800  1.0
  O  O18  1  0.04244200  0.51685000  0.34173300  1.0
  O  O19  1  0.48315000  0.95755800  0.34173300  1.0
  O  O20  1  0.83406300  0.16593700  0.09899700  1.0
  O  O21  1  0.16593700  0.83406300  0.59899700  1.0
  O  O22  1  0.51685000  0.04244200  0.84173300  1.0
  O  O23  1  0.95755800  0.48315000  0.84173300  1.0
  O  O24  1  0.66661400  0.33338600  0.60249300  1.0
  O  O25  1  0.32688300  0.16662600  0.10093800  1.0
  O  O26  1  0.51876200  0.48123800  0.84095800  1.0
  O  O27  1  0.83337400  0.67311700  0.10093800  1.0

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