Li2Cr3FeO8

High-Entropy Materials HEA

MP-ID: mp-756179 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Li2Cr3FeO8

MP-ID

mp-756179

Elements

Sites

Density

4.0449

g/cm³

Volume

145.21

Å³

Cell a

5.8900

Cell b

5.8900

Cell c

5.8900

α Angle

60.22

β Angle

60.22

γ Angle

60.22

Space Group

R3m

Point Group

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
18.40	4.8224	19.8	(1,0,0)
18.48	4.8012	100.0	(1,1,1)
21.30	4.1717	20.4	(1,1,0)
21.30	4.1717	40.9	(1,0,1)
30.25	2.9548	1.1	(1,0,-1)
30.35	2.9450	51.9	(2,1,1)
35.64	2.5194	98.1	(1,1,-1)
35.68	2.5164	19.9	(2,1,0)
35.68	2.5164	39.9	(2,0,1)
35.77	2.5104	25.8	(2,2,1)
37.29	2.4112	8.7	(2,0,0)
37.46	2.4006	4.5	(2,2,2)
43.38	2.0859	68.5	(2,2,0)
47.42	1.9171	3.6	(2,0,-1)
47.42	1.9171	1.8	(2,-1,0)
47.53	1.9131	6.4	(3,1,1)
47.63	1.9091	3.0	(3,2,2)
48.75	1.8681	2.4	(2,1,-1)
48.75	1.8681	4.7	(2,-1,1)
48.88	1.8632	3.6	(3,2,1)
48.88	1.8632	7.3	(3,1,2)
53.80	1.7040	5.4	(3,1,0)
53.80	1.7040	10.8	(3,0,1)
57.32	1.6075	7.6	(2,2,-1)

Get direct link

Energy Properties

Formation Energy/atom

-2.09881

eV/atom

Energy/atom

-7.87243

eV/atom

Energy above Hull

0.0653

eV/atom

Uncorrected Energy

-6.8904

eV/atom

Volume/atom

10.37

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.082640

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

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

2.6717

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.333%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0049

smaller = more stable mixing

VEC

4.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.406

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjna aaadxgaq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756179

Reference Citation

The crystal structure and related material properties of Li2Cr3FeO8 were obtained from the Materials Project database (MP-ID: mp-756179, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li2Cr3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89004469
_cell_length_b   5.89004469
_cell_length_c   5.89004414
_cell_angle_alpha   60.21856933
_cell_angle_beta   60.21856933
_cell_angle_gamma   60.21856091
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Cr3FeO8
_chemical_formula_sum   'Li2 Cr3 Fe1 O8'
_cell_volume   145.20600278
_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  0.87555800  0.87555800  0.87555800  1.0
  Li  Li1  1  0.49976300  0.49976300  0.49976300  1.0
  Cr  Cr2  1  0.98878300  0.50245200  0.50245200  1.0
  Cr  Cr3  1  0.50245200  0.98878300  0.50245200  1.0
  Cr  Cr4  1  0.50245200  0.50245200  0.98878300  1.0
  Fe  Fe5  1  0.11940700  0.11940700  0.11940700  1.0
  O  O6  1  0.73933500  0.73933500  0.73933500  1.0
  O  O7  1  0.75143300  0.75143300  0.28623300  1.0
  O  O8  1  0.75143300  0.28623300  0.75143300  1.0
  O  O9  1  0.28623300  0.75143300  0.75143300  1.0
  O  O10  1  0.72387900  0.25169800  0.25169800  1.0
  O  O11  1  0.25169800  0.72387900  0.25169800  1.0
  O  O12  1  0.25169800  0.25169800  0.72387900  1.0
  O  O13  1  0.25587400  0.25587400  0.25587400  1.0

Get direct link