Li4Cr3Fe5O16

High-Entropy Materials HEA

MP-ID: mp-772097 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Cr3Fe5O16

MP-ID

mp-772097

Elements

Sites

Density

4.4023

g/cm³

Volume

271.20

Å³

Cell a

5.7523

Cell b

5.7523

Cell c

9.5140

α Angle

89.17

β Angle

89.17

γ Angle

59.49

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
18.66	4.7563	100.0	(0,0,0,2)
19.94	4.4521	25.0	(1,1,-2,1)
20.13	4.4102	49.1	(1,0,-1,1)
20.22	4.3914	21.4	(1,1,-2,-1)
20.27	4.3804	44.3	(1,0,-1,-1)
25.65	3.4731	7.9	(1,1,-2,2)
25.86	3.4459	13.6	(1,0,-1,2)
26.07	3.4175	14.2	(1,0,-1,-2)
26.09	3.4157	7.4	(1,1,-2,-2)
33.22	2.6972	10.2	(1,1,-2,3)
33.42	2.6811	20.2	(1,0,-1,3)
33.68	2.6610	17.9	(1,0,-1,-3)
33.74	2.6569	8.8	(1,1,-2,-3)
35.97	2.4968	7.0	(2,2,-4,0)
36.25	2.4780	13.2	(2,0,-2,0)
36.27	2.4768	26.5	(2,1,-3,2)
36.72	2.4473	25.9	(1,-1,0,2)
36.75	2.4454	26.8	(2,1,-3,-2)
37.07	2.4250	13.2	(2,2,-4,1)
37.39	2.4052	11.8	(2,2,-4,-1)
37.43	2.4028	24.3	(2,0,-2,1)
37.59	2.3931	23.5	(2,0,-2,-1)
37.83	2.3782	9.0	(0,0,0,4)
40.52	2.2260	9.4	(2,2,-4,2)

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Energy Properties

Formation Energy/atom

-1.83888

eV/atom

Energy/atom

-7.48575

eV/atom

Energy above Hull

0.1485

eV/atom

Uncorrected Energy

-6.4761

eV/atom

Volume/atom

9.69

Å³

c/a Ratio

1.6539

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

29.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.110620

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

1.1447

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5172

J/mol·K

Ω Parameter

14.3647

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.218%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9892

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.433

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8257

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaegdch

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772097

Reference Citation

The crystal structure and related material properties of Li4Cr3Fe5O16 were obtained from the Materials Project database (MP-ID: mp-772097, 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_Li4Cr3Fe5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75232292
_cell_length_b   5.75232292
_cell_length_c   9.51397609
_cell_angle_alpha   89.17068594
_cell_angle_beta   89.17068594
_cell_angle_gamma   59.49413606
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cr3Fe5O16
_chemical_formula_sum   'Li4 Cr3 Fe5 O16'
_cell_volume   271.19546363
_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  0.66857300  0.66857300  0.89202700  1.0
  Li  Li1  1  0.99746900  0.99746900  0.99445200  1.0
  Li  Li2  1  0.99845200  0.99845200  0.49753300  1.0
  Li  Li3  1  0.33225500  0.33225500  0.39406300  1.0
  Cr  Cr4  1  0.34360300  0.82618600  0.21438200  1.0
  Cr  Cr5  1  0.82618600  0.34360300  0.21438200  1.0
  Cr  Cr6  1  0.16930700  0.16930700  0.71499000  1.0
  Fe  Fe7  1  0.66903100  0.66903100  0.49515700  1.0
  Fe  Fe8  1  0.83187800  0.83187800  0.21445500  1.0
  Fe  Fe9  1  0.33483400  0.33483400  0.99322400  1.0
  Fe  Fe10  1  0.17569700  0.65538800  0.71468300  1.0
  Fe  Fe11  1  0.65538800  0.17569700  0.71468300  1.0
  O  O12  1  0.32937300  0.83263100  0.60239600  1.0
  O  O13  1  0.51529600  0.51529600  0.33189200  1.0
  O  O14  1  0.67239400  0.67239400  0.10390800  1.0
  O  O15  1  0.99833800  0.99833800  0.31043700  1.0
  O  O16  1  0.99341300  0.99341300  0.80760000  1.0
  O  O17  1  0.83263100  0.32937300  0.60239600  1.0
  O  O18  1  0.52226900  0.95932400  0.33493900  1.0
  O  O19  1  0.95932400  0.52226900  0.33493900  1.0
  O  O20  1  0.16071400  0.16071400  0.10343900  1.0
  O  O21  1  0.83918300  0.83918300  0.60872700  1.0
  O  O22  1  0.03782200  0.48079000  0.83037600  1.0
  O  O23  1  0.48079000  0.03782200  0.83037600  1.0
  O  O24  1  0.33702600  0.33702600  0.60466800  1.0
  O  O25  1  0.15906900  0.67352400  0.10398500  1.0
  O  O26  1  0.48131700  0.48131700  0.83961500  1.0
  O  O27  1  0.67352400  0.15906900  0.10398500  1.0

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