Li5Cr3FeO8

High-Entropy Materials HEA

MP-ID: mp-763916 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li5Cr3FeO8

MP-ID

mp-763916

Elements

Sites

Density

4.0207

g/cm³

Volume

154.68

Å³

Cell a

6.0555

Cell b

6.0555

Cell c

6.0555

α Angle

59.35

β Angle

59.35

γ Angle

59.35

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
17.85	4.9685	32.7	(1,1,1)
18.09	4.9035	100.0	(1,0,0)
34.70	2.5853	18.5	(2,2,1)
34.96	2.5668	33.0	(2,1,0)
35.08	2.5577	13.1	(1,1,-1)
36.16	2.4843	4.6	(2,2,2)
36.65	2.4517	17.3	(2,0,0)
42.43	2.1302	37.7	(2,2,0)
42.43	2.1302	75.3	(2,0,2)
46.07	1.9701	7.6	(3,2,2)
46.38	1.9578	1.6	(3,1,1)
46.68	1.9458	8.9	(2,0,-1)
55.84	1.6464	3.6	(3,3,1)
56.11	1.6392	12.2	(3,2,0)
56.28	1.6345	7.7	(3,0,0)
61.23	1.5137	29.1	(4,2,2)
61.90	1.4989	10.7	(2,-2,0)
61.90	1.4989	21.4	(2,0,-2)
64.25	1.4497	6.6	(4,3,2)
64.58	1.4431	7.3	(4,2,1)
64.99	1.4351	4.1	(3,1,-1)
65.07	1.4335	4.8	(2,1,-2)
72.03	1.3111	1.9	(4,4,3)
72.95	1.2968	2.4	(4,1,0)

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Energy Properties

Formation Energy/atom

-2.10061

eV/atom

Energy/atom

-7.19222

eV/atom

Energy above Hull

0.1527

eV/atom

Uncorrected Energy

-6.3835

eV/atom

Volume/atom

9.10

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.0032

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.084060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.471

Element Family

Metalloid-Nonmetal

Solute Fraction

0.529

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1874

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8722

J/mol·K

Ω Parameter

1.5984

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.261%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0997

smaller = more stable mixing

VEC

3.706

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.017

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8565

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaebzkh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-763916

Reference Citation

The crystal structure and related material properties of Li5Cr3FeO8 were obtained from the Materials Project database (MP-ID: mp-763916, 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_Li5Cr3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05549831
_cell_length_b   6.05549831
_cell_length_c   6.05549787
_cell_angle_alpha   59.34832886
_cell_angle_beta   59.34832886
_cell_angle_gamma   59.34832864
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Cr3FeO8
_chemical_formula_sum   'Li5 Cr3 Fe1 O8'
_cell_volume   154.68347062
_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  0.06693400  0.06693400  0.06693400  1.0
  Li  Li1  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li2  1  0.93306600  0.93306600  0.93306600  1.0
  Li  Li3  1  0.00000000  0.50000000  0.00000000  1.0
  Li  Li4  1  0.50000000  0.00000000  0.00000000  1.0
  Cr  Cr5  1  0.00000000  0.50000000  0.50000000  1.0
  Cr  Cr6  1  0.50000000  0.00000000  0.50000000  1.0
  Cr  Cr7  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe8  1  0.50000000  0.50000000  0.50000000  1.0
  O  O9  1  0.25784400  0.25784400  0.25784400  1.0
  O  O10  1  0.72426300  0.25595900  0.25595900  1.0
  O  O11  1  0.25595900  0.72426300  0.25595900  1.0
  O  O12  1  0.25595900  0.25595900  0.72426300  1.0
  O  O13  1  0.74404100  0.74404100  0.27573700  1.0
  O  O14  1  0.74404100  0.27573700  0.74404100  1.0
  O  O15  1  0.27573700  0.74404100  0.74404100  1.0
  O  O16  1  0.74215600  0.74215600  0.74215600  1.0

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