Li2CrFe3O8

High-Entropy Materials HEA

MP-ID: mp-775460 · Space group: C222_1 (#20)

Materials Project API

Basic Information

Formula

Li2CrFe3O8

MP-ID

mp-775460

Elements

Sites

Density

4.0084

g/cm³

Volume

598.88

Å³

Cell a

8.4509

Cell b

8.4509

Cell c

8.3857

α Angle

90.00

β Angle

90.00

γ Angle

90.15

Space Group

C222_1

Point Group

222

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
18.21	4.8708	100.0	(1,-1,1)
18.25	4.8622	94.9	(1,1,1)
35.22	2.5481	31.3	(3,-1,1)
35.27	2.5444	32.0	(3,1,1)
35.45	2.5325	14.6	(1,-1,3)
35.46	2.5313	15.9	(1,1,3)
36.91	2.4354	10.8	(2,-2,2)
36.98	2.4311	10.9	(2,2,2)
42.80	2.1127	74.4	(4,0,0)
43.15	2.0964	36.0	(0,0,4)
46.82	1.9404	3.6	(3,-3,1)
46.94	1.9355	3.5	(3,3,1)
47.02	1.9324	7.4	(3,-1,3)
47.07	1.9308	6.3	(3,1,3)
56.58	1.6267	12.3	(5,-1,1)
56.64	1.6251	11.9	(5,1,1)
56.70	1.6236	1.7	(3,-3,3)
56.81	1.6207	2.0	(3,3,3)
57.03	1.6149	6.3	(1,-1,5)
57.04	1.6146	5.7	(1,1,5)
62.04	1.4959	11.2	(4,-4,0)
62.23	1.4919	11.1	(4,4,0)
62.40	1.4881	43.7	(4,0,4)
65.26	1.4298	4.5	(5,-3,1)

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Energy Properties

Formation Energy/atom

-1.81968

eV/atom

Energy/atom

-7.42429

eV/atom

Energy above Hull

0.1040

eV/atom

Uncorrected Energy

-6.4055

eV/atom

Volume/atom

10.69

Å³

c/a Ratio

0.9923

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

44.0030

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.073480

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)

aaabzjbh aaaegged

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775460

Reference Citation

The crystal structure and related material properties of Li2CrFe3O8 were obtained from the Materials Project database (MP-ID: mp-775460, 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_Li2CrFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.45085208
_cell_length_b   8.45085208
_cell_length_c   8.38566500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.15282638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CrFe3O8
_chemical_formula_sum   'Li8 Cr4 Fe12 O32'
_cell_volume   598.87607606
_cell_formula_units_Z   4
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  0.99942800  0.75181900  0.37876400  1.0
  Li  Li1  1  0.75181900  0.99942800  0.62123600  1.0
  Li  Li2  1  0.24818100  0.00057200  0.12123600  1.0
  Li  Li3  1  0.00057200  0.24818100  0.87876400  1.0
  Li  Li4  1  0.50087200  0.25059200  0.37732500  1.0
  Li  Li5  1  0.74940800  0.49912800  0.12267500  1.0
  Li  Li6  1  0.25059200  0.50087200  0.62267500  1.0
  Li  Li7  1  0.49912800  0.74940800  0.87732500  1.0
  Cr  Cr8  1  0.12373200  0.87626800  0.75000000  1.0
  Cr  Cr9  1  0.87626800  0.12373200  0.25000000  1.0
  Cr  Cr10  1  0.37319400  0.37319400  0.00000000  1.0
  Cr  Cr11  1  0.62680600  0.62680600  0.50000000  1.0
  Fe  Fe12  1  0.87669400  0.87669400  0.00000000  1.0
  Fe  Fe13  1  0.62517600  0.87490800  0.25253500  1.0
  Fe  Fe14  1  0.37477700  0.87368200  0.49953600  1.0
  Fe  Fe15  1  0.62522300  0.12631800  0.99953600  1.0
  Fe  Fe16  1  0.37482400  0.12509200  0.75253500  1.0
  Fe  Fe17  1  0.12330600  0.12330600  0.50000000  1.0
  Fe  Fe18  1  0.62569700  0.37430300  0.75000000  1.0
  Fe  Fe19  1  0.87368200  0.37477700  0.50046400  1.0
  Fe  Fe20  1  0.12509200  0.37482400  0.24746500  1.0
  Fe  Fe21  1  0.87490800  0.62517600  0.74746500  1.0
  Fe  Fe22  1  0.12631800  0.62522300  0.00046400  1.0
  Fe  Fe23  1  0.37430300  0.62569700  0.25000000  1.0
  O  O24  1  0.88816000  0.86513000  0.76007200  1.0
  O  O25  1  0.10995700  0.86389000  0.98550900  1.0
  O  O26  1  0.38646600  0.86636300  0.26056100  1.0
  O  O27  1  0.86513000  0.88816000  0.23992800  1.0
  O  O28  1  0.61619100  0.86705100  0.48139900  1.0
  O  O29  1  0.63642800  0.88559700  0.01943300  1.0
  O  O30  1  0.36007000  0.88881500  0.74067100  1.0
  O  O31  1  0.13611000  0.89004300  0.51449100  1.0
  O  O32  1  0.86389000  0.10995700  0.01449100  1.0
  O  O33  1  0.63993000  0.11118500  0.24067100  1.0
  O  O34  1  0.36357200  0.11440300  0.51943300  1.0
  O  O35  1  0.38380900  0.13294900  0.98139900  1.0
  O  O36  1  0.13487000  0.11184000  0.73992800  1.0
  O  O37  1  0.61353400  0.13363700  0.76056100  1.0
  O  O38  1  0.89004300  0.13611000  0.48550900  1.0
  O  O39  1  0.11184000  0.13487000  0.26007200  1.0
  O  O40  1  0.61022100  0.35897000  0.99016700  1.0
  O  O41  1  0.38528100  0.35876800  0.76116200  1.0
  O  O42  1  0.11440300  0.36357200  0.48056700  1.0
  O  O43  1  0.64103000  0.38977900  0.50983300  1.0
  O  O44  1  0.88881500  0.36007000  0.25932900  1.0
  O  O45  1  0.86636300  0.38646600  0.73943900  1.0
  O  O46  1  0.13294900  0.38380900  0.01860100  1.0
  O  O47  1  0.35876800  0.38528100  0.23883800  1.0
  O  O48  1  0.64123200  0.61471900  0.73883800  1.0
  O  O49  1  0.86705100  0.61619100  0.51860100  1.0
  O  O50  1  0.13363700  0.61353400  0.23943900  1.0
  O  O51  1  0.11118500  0.63993000  0.75932900  1.0
  O  O52  1  0.35897000  0.61022100  0.00983300  1.0
  O  O53  1  0.88559700  0.63642800  0.98056700  1.0
  O  O54  1  0.61471900  0.64123200  0.26116200  1.0
  O  O55  1  0.38977900  0.64103000  0.49016700  1.0

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