Li4Cr3Fe2Co3O16

High-Entropy Materials HEA

MP-ID: mp-763763 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4Cr3Fe2Co3O16

MP-ID

mp-763763

Elements

Sites

Density

4.3166

g/cm³

Volume

280.14

Å³

Cell a

5.8060

Cell b

5.8090

Cell c

9.5026

α Angle

90.18

β Angle

90.88

γ Angle

119.04

Space Group

Point Group

Crystal System

Triclinic

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
18.68	4.7504	100.0	(0,0,0,2)
19.67	4.5126	29.0	(1,0,-1,-1)
19.72	4.5011	26.8	(0,1,-1,-1)
19.92	4.4564	24.6	(0,1,-1,1)
19.99	4.4411	26.8	(1,-1,0,-1)
19.99	4.4411	21.2	(1,0,-1,1)
20.11	4.4151	19.5	(1,-1,0,1)
25.44	3.5019	8.7	(1,0,-1,-2)
25.52	3.4901	8.0	(0,1,-1,-2)
25.76	3.4578	8.6	(1,-1,0,-2)
25.84	3.4486	8.3	(0,1,-1,2)
25.94	3.4354	7.7	(1,0,-1,2)
25.95	3.4333	7.3	(1,-1,0,2)
33.05	2.7102	9.2	(1,0,-1,-3)
33.16	2.7018	9.5	(0,1,-1,-3)
33.37	2.6848	9.3	(1,-1,0,-3)
33.53	2.6729	7.8	(0,1,-1,3)
33.60	2.6676	11.0	(1,-1,0,3)
33.64	2.6639	8.7	(1,0,-1,3)
35.35	2.5391	8.4	(0,2,-2,0)
35.37	2.5375	7.6	(2,0,-2,0)
35.57	2.5237	13.3	(1,1,-2,-2)
35.89	2.5024	6.3	(2,-2,0,0)
36.02	2.4935	13.9	(2,-1,-1,-2)

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Energy Properties

Formation Energy/atom

-1.79629

eV/atom

Energy/atom

-7.29995

eV/atom

Energy above Hull

0.0874

eV/atom

Uncorrected Energy

-6.3566

eV/atom

Volume/atom

10.01

Å³

c/a Ratio

1.6367

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

23.0025

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.082110

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

1.2649

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5164

J/mol·K

Ω Parameter

1.5799

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.164%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9851

smaller = more stable mixing

VEC

4.607

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.317

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabyylq aaacyoaj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-763763

Reference Citation

The crystal structure and related material properties of Li4Cr3Fe2Co3O16 were obtained from the Materials Project database (MP-ID: mp-763763, 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_Li4Cr3Fe2Co3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.80600800
_cell_length_b   5.80898133
_cell_length_c   9.50262944
_cell_angle_alpha   90.17505602
_cell_angle_beta   90.87718287
_cell_angle_gamma   119.04292980
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cr3Fe2Co3O16
_chemical_formula_sum   'Li4 Cr3 Fe2 Co3 O16'
_cell_volume   280.14183881
_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  0.67232100  0.32850000  0.10797100  1.0
  Li  Li1  1  0.99342600  0.00511800  0.00367300  1.0
  Li  Li2  1  0.99343600  0.00539400  0.50238400  1.0
  Li  Li3  1  0.33834000  0.66829900  0.60569300  1.0
  Cr  Cr4  1  0.33874000  0.17037300  0.78627800  1.0
  Cr  Cr5  1  0.83098700  0.66539500  0.78800100  1.0
  Cr  Cr6  1  0.17032400  0.82740800  0.28553200  1.0
  Fe  Fe7  1  0.66307800  0.33368000  0.50943100  1.0
  Fe  Fe8  1  0.33150900  0.66271900  0.00993700  1.0
  Co  Co9  1  0.82981800  0.17158500  0.78354200  1.0
  Co  Co10  1  0.16829500  0.33615200  0.28451100  1.0
  Co  Co11  1  0.66295300  0.82880400  0.28682300  1.0
  O  O12  1  0.31992300  0.15548800  0.40120200  1.0
  O  O13  1  0.52671100  0.48913900  0.66468200  1.0
  O  O14  1  0.67942600  0.33095400  0.89336800  1.0
  O  O15  1  0.98987100  0.00514300  0.69002500  1.0
  O  O16  1  0.98932100  0.98269000  0.19106200  1.0
  O  O17  1  0.83232600  0.67731700  0.39794700  1.0
  O  O18  1  0.53319700  0.04046400  0.66296800  1.0
  O  O19  1  0.96388100  0.48033600  0.66608700  1.0
  O  O20  1  0.15362200  0.83071200  0.89759400  1.0
  O  O21  1  0.82671400  0.15489800  0.39024100  1.0
  O  O22  1  0.03946600  0.52496700  0.16300300  1.0
  O  O23  1  0.48806900  0.95953200  0.16542700  1.0
  O  O24  1  0.34492800  0.68046500  0.39288600  1.0
  O  O25  1  0.15434800  0.32430900  0.90105900  1.0
  O  O26  1  0.49178000  0.52512800  0.16721000  1.0
  O  O27  1  0.67288900  0.83473100  0.89361900  1.0

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