Li4Cr3Fe5O16

High-Entropy Materials HEA

MP-ID: mp-772464 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4Cr3Fe5O16

MP-ID

mp-772464

Elements

Sites

Density

4.1302

g/cm³

Volume

289.06

Å³

Cell a

5.8889

Cell b

5.9010

Cell c

9.5653

α Angle

89.99

β Angle

90.56

γ Angle

119.58

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
18.55	4.7823	100.0	(0,0,2)
19.57	4.5358	27.6	(1,0,-1)
19.59	4.5322	27.1	(0,1,-1)
19.68	4.5121	25.0	(0,1,1)
19.70	4.5071	26.4	(1,-1,-1)
19.76	4.4940	26.9	(1,0,1)
19.79	4.4855	27.5	(1,-1,1)
25.34	3.5149	9.5	(1,0,-2)
25.39	3.5080	9.1	(0,1,-2)
25.47	3.4968	9.8	(1,-1,-2)
25.53	3.4894	9.4	(0,1,2)
25.62	3.4766	6.9	(1,-1,2)
25.63	3.4760	7.7	(1,0,2)
32.93	2.7202	11.3	(1,0,-3)
33.00	2.7147	9.7	(0,1,-3)
33.06	2.7097	10.3	(1,-1,-3)
33.16	2.7017	9.0	(0,1,3)
33.24	2.6956	10.4	(1,-1,3)
33.27	2.6931	9.3	(1,0,3)
34.97	2.5660	8.3	(0,2,0)
35.04	2.5606	7.5	(2,0,0)
35.24	2.5471	7.8	(2,-2,0)
35.46	2.5315	14.0	(1,1,-2)
35.65	2.5182	14.9	(2,-1,-2)

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Energy Properties

Formation Energy/atom

-1.89429

eV/atom

Energy/atom

-7.54115

eV/atom

Energy above Hull

0.0931

eV/atom

Uncorrected Energy

-6.5316

eV/atom

Volume/atom

10.32

Å³

c/a Ratio

1.6243

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

30.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.103790

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 (2)

aaabzigb aaaegioc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772464

Reference Citation

The crystal structure and related material properties of Li4Cr3Fe5O16 were obtained from the Materials Project database (MP-ID: mp-772464, 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_Li4Cr3Fe5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88893200
_cell_length_b   5.90102996
_cell_length_c   9.56526393
_cell_angle_alpha   89.98854908
_cell_angle_beta   90.56084518
_cell_angle_gamma   119.57893323
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cr3Fe5O16
_chemical_formula_sum   'Li4 Cr3 Fe5 O16'
_cell_volume   289.06271517
_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  0.32988100  0.66823300  0.89245000  1.0
  Li  Li1  1  0.00397000  0.99970600  0.99631700  1.0
  Li  Li2  1  0.00440000  0.00043000  0.49620400  1.0
  Li  Li3  1  0.66386700  0.33222400  0.39421200  1.0
  Cr  Cr4  1  0.17384300  0.83171700  0.21826600  1.0
  Cr  Cr5  1  0.16515400  0.33526600  0.21154800  1.0
  Cr  Cr6  1  0.34465400  0.16996200  0.71505500  1.0
  Fe  Fe7  1  0.33134600  0.66056600  0.49221100  1.0
  Fe  Fe8  1  0.66012900  0.82417000  0.21308800  1.0
  Fe  Fe9  1  0.66822900  0.34156800  0.98966800  1.0
  Fe  Fe10  1  0.83213900  0.66301900  0.71469500  1.0
  Fe  Fe11  1  0.83297900  0.16972400  0.71304500  1.0
  O  O12  1  0.16696700  0.83533200  0.60070200  1.0
  O  O13  1  0.03759900  0.51235200  0.33404600  1.0
  O  O14  1  0.31843400  0.66632700  0.10504200  1.0
  O  O15  1  0.00796800  0.99871200  0.30919300  1.0
  O  O16  1  0.01619000  0.00907200  0.81011700  1.0
  O  O17  1  0.17273400  0.32486200  0.59977100  1.0
  O  O18  1  0.46801300  0.95866900  0.33881100  1.0
  O  O19  1  0.47225900  0.51221500  0.33503800  1.0
  O  O20  1  0.32754700  0.17422500  0.10676600  1.0
  O  O21  1  0.67778900  0.83387300  0.60014100  1.0
  O  O22  1  0.51587000  0.48169700  0.83773100  1.0
  O  O23  1  0.50635000  0.03874400  0.83932100  1.0
  O  O24  1  0.65120300  0.32574200  0.60342200  1.0
  O  O25  1  0.84632800  0.67723700  0.09987700  1.0
  O  O26  1  0.96009400  0.48402200  0.83780800  1.0
  O  O27  1  0.84406500  0.17063400  0.10329700  1.0

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