Li2CrFe3O8

High-Entropy Materials HEA

MP-ID: mp-769871 · Space group: Cmc2_1 (#36)

Materials Project API

Basic Information

Formula

Li2CrFe3O8

MP-ID

mp-769871

Elements

Sites

Density

4.1427

g/cm³

Volume

289.73

Å³

Cell a

5.8903

Cell b

5.9302

Cell c

9.5996

α Angle

90.06

β Angle

89.97

γ Angle

120.22

Space Group

Cmc2_1

Point Group

mm2

Crystal System

Orthorhombic

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
18.49	4.7998	100.0	(0,0,2)
19.63	4.5220	48.5	(0,1,-1)
19.65	4.5187	48.6	(0,1,1)
19.74	4.4967	50.8	(1,0,1)
25.42	3.5045	8.4	(0,1,-2)
25.42	3.5045	8.4	(1,-1,2)
25.44	3.5015	16.5	(0,1,2)
25.51	3.4919	15.8	(1,0,2)
32.99	2.7152	8.0	(0,1,-3)
32.99	2.7152	8.0	(1,-1,3)
33.02	2.7130	16.3	(1,-1,-3)
33.07	2.7090	7.6	(1,0,-3)
33.07	2.7090	7.6	(1,0,3)
35.02	2.5620	7.4	(0,2,0)
35.02	2.5620	7.4	(2,-2,0)
35.27	2.5448	7.6	(2,0,0)
35.57	2.5237	13.4	(1,-2,2)
35.61	2.5214	13.3	(1,-2,-2)
35.76	2.5108	13.1	(1,1,-2)
35.76	2.5108	13.1	(2,-1,2)
35.78	2.5096	25.6	(1,1,2)
36.28	2.4759	14.2	(0,2,-1)
36.28	2.4759	14.2	(2,-2,1)
36.30	2.4748	28.0	(0,2,1)

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Energy Properties

Formation Energy/atom

-1.79550

eV/atom

Energy/atom

-7.40012

eV/atom

Energy above Hull

0.1282

eV/atom

Uncorrected Energy

-6.3813

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

20.0002

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.069030

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 (1)

aaaefsab

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-769871

Reference Citation

The crystal structure and related material properties of Li2CrFe3O8 were obtained from the Materials Project database (MP-ID: mp-769871, 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   5.89027528
_cell_length_b   5.93014758
_cell_length_c   9.59957320
_cell_angle_alpha   90.05820627
_cell_angle_beta   89.97070700
_cell_angle_gamma   120.22416237
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CrFe3O8
_chemical_formula_sum   'Li4 Cr2 Fe6 O16'
_cell_volume   289.73302387
_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  0.33601700  0.66796000  0.89438500  1.0
  Li  Li1  1  0.00051000  0.00004800  0.99742700  1.0
  Li  Li2  1  0.99949000  0.99953800  0.49742700  1.0
  Li  Li3  1  0.66398300  0.33194300  0.39438500  1.0
  Cr  Cr4  1  0.32818200  0.66408000  0.48468000  1.0
  Cr  Cr5  1  0.67181800  0.33589800  0.98468000  1.0
  Fe  Fe6  1  0.16941400  0.83118300  0.21291900  1.0
  Fe  Fe7  1  0.16883200  0.33826800  0.21335800  1.0
  Fe  Fe8  1  0.66255500  0.83140900  0.21310900  1.0
  Fe  Fe9  1  0.33744500  0.16885300  0.71310900  1.0
  Fe  Fe10  1  0.83058600  0.66177000  0.71291900  1.0
  Fe  Fe11  1  0.83116800  0.16943500  0.71335800  1.0
  O  O12  1  0.16025700  0.83336300  0.60093800  1.0
  O  O13  1  0.03752300  0.51829800  0.34095800  1.0
  O  O14  1  0.33322900  0.66754100  0.10249300  1.0
  O  O15  1  0.00094600  0.99933500  0.31022400  1.0
  O  O16  1  0.99905400  0.99838900  0.81022400  1.0
  O  O17  1  0.15848700  0.32719300  0.60148300  1.0
  O  O18  1  0.47440800  0.95754700  0.34173300  1.0
  O  O19  1  0.47229500  0.51483500  0.34121400  1.0
  O  O20  1  0.33187400  0.16635300  0.09899700  1.0
  O  O21  1  0.66812600  0.83448000  0.59899700  1.0
  O  O22  1  0.52559200  0.48314000  0.84173300  1.0
  O  O23  1  0.52770500  0.04254000  0.84121400  1.0
  O  O24  1  0.66677100  0.33431200  0.60249300  1.0
  O  O25  1  0.83974300  0.67310700  0.10093800  1.0
  O  O26  1  0.96247700  0.48077300  0.84095800  1.0
  O  O27  1  0.84151300  0.16870700  0.10148400  1.0

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