Li5Cr3FeO8

High-Entropy Materials HEA

MP-ID: mp-800259 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li5Cr3FeO8

MP-ID

mp-800259

Elements

Sites

Density

4.0154

g/cm³

Volume

154.89

Å³

Cell a

5.9943

Cell b

5.9973

Cell c

6.0505

α Angle

119.50

β Angle

90.28

γ Angle

119.87

Space Group

P-1

Point Group

-1

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
17.85	4.9684	92.4	(0,0,1)
18.07	4.9087	85.5	(1,-1,0)
18.08	4.9060	83.4	(0,1,-1)
18.09	4.9043	88.6	(1,0,0)
34.64	2.5895	16.2	(0,1,1)
34.65	2.5888	18.1	(1,0,-2)
34.79	2.5789	15.7	(1,-1,2)
34.87	2.5727	14.5	(1,-2,0)
34.89	2.5715	21.8	(2,-1,-1)
34.90	2.5708	19.1	(1,1,0)
34.91	2.5703	13.4	(1,1,-2)
35.01	2.5629	27.3	(0,2,-1)
35.03	2.5619	20.5	(1,-2,2)
35.03	2.5615	1.1	(2,0,-1)
35.04	2.5612	14.6	(2,-1,1)
35.14	2.5538	12.3	(2,-2,1)
36.16	2.4842	12.5	(0,0,2)
36.61	2.4543	15.6	(2,-2,0)
36.63	2.4530	22.2	(0,2,-2)
36.65	2.4522	15.1	(2,0,0)
42.33	2.1353	94.6	(0,2,0)
42.35	2.1342	94.0	(2,0,-2)
42.57	2.1239	100.0	(2,-2,2)
45.99	1.9736	7.7	(1,-1,-2)

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Energy Properties

Formation Energy/atom

-0.10377

eV/atom

Energy/atom

-5.19539

eV/atom

Energy above Hull

2.1495

eV/atom

Uncorrected Energy

-4.3866

eV/atom

Volume/atom

9.11

Å³

c/a Ratio

1.0094

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.058110

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 (2)

aaabtnvf aaabwbmp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-800259

Reference Citation

The crystal structure and related material properties of Li5Cr3FeO8 were obtained from the Materials Project database (MP-ID: mp-800259, 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_Li5Cr3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99425500
_cell_length_b   5.99725260
_cell_length_c   6.05051969
_cell_angle_alpha   119.50204335
_cell_angle_beta   90.27845361
_cell_angle_gamma   119.86889503
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Cr3FeO8
_chemical_formula_sum   'Li5 Cr3 Fe1 O8'
_cell_volume   154.88520846
_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  0.66455900  0.72907300  0.20080800  1.0
  Li  Li1  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li2  1  0.33544100  0.27092700  0.79919200  1.0
  Li  Li3  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li4  1  0.00000000  0.50000000  0.50000000  1.0
  Cr  Cr5  1  0.50000000  0.50000000  0.00000000  1.0
  Cr  Cr6  1  0.00000000  0.50000000  0.00000000  1.0
  Cr  Cr7  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe8  1  0.50000000  0.00000000  0.50000000  1.0
  O  O9  1  0.71016100  0.96865200  0.77353900  1.0
  O  O10  1  0.78389900  0.50817000  0.23618800  1.0
  O  O11  1  0.26141200  0.51391900  0.23306400  1.0
  O  O12  1  0.79407600  0.04173600  0.22763900  1.0
  O  O13  1  0.20592400  0.95826400  0.77236100  1.0
  O  O14  1  0.73858800  0.48608100  0.76693600  1.0
  O  O15  1  0.21610100  0.49183000  0.76381200  1.0
  O  O16  1  0.28983900  0.03134800  0.22646100  1.0

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