Li2Cr3FeO8

High-Entropy Materials HEA

MP-ID: mp-755927 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li2Cr3FeO8

MP-ID

mp-755927

Elements

Sites

Density

4.0025

g/cm³

Volume

146.75

Å³

Cell a

5.9822

Cell b

5.9052

Cell c

5.8413

α Angle

59.82

β Angle

60.57

γ Angle

90.02

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
18.03	4.9212	100.0	(1,0,0)
18.47	4.8049	1.4	(0,1,1)
35.69	2.5160	11.3	(1,-2,0)
35.77	2.5104	10.6	(1,2,2)
36.13	2.4858	10.5	(1,0,2)
36.52	2.4606	3.5	(2,0,0)
37.30	2.4108	2.5	(0,2,0)
37.43	2.4024	2.6	(0,2,2)
37.57	2.3941	2.5	(2,0,2)
43.05	2.1014	19.3	(2,-2,0)
43.07	2.1003	18.9	(2,2,2)
43.57	2.0771	18.3	(0,0,2)
47.11	1.9291	2.8	(1,2,0)
47.20	1.9257	2.9	(3,0,2)
47.27	1.9230	3.0	(1,-2,-2)
56.06	1.6404	1.1	(3,0,0)
56.53	1.6281	5.0	(3,2,2)
56.55	1.6275	4.8	(3,-2,0)
57.10	1.6131	4.7	(1,0,-2)
62.09	1.4949	4.7	(4,0,2)
62.13	1.4941	4.7	(2,2,0)
62.29	1.4905	4.6	(2,-2,-2)
62.96	1.4763	5.2	(0,4,2)
63.53	1.4643	5.1	(2,-2,2)

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Energy Properties

Formation Energy/atom

-2.04740

eV/atom

Energy/atom

-7.82102

eV/atom

Energy above Hull

0.1167

eV/atom

Uncorrected Energy

-6.8390

eV/atom

Volume/atom

10.48

Å³

c/a Ratio

0.9764

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.081770

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)

aaabumwg aaadxheu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-755927

Reference Citation

The crystal structure and related material properties of Li2Cr3FeO8 were obtained from the Materials Project database (MP-ID: mp-755927, 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_Li2Cr3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98219617
_cell_length_b   5.90516854
_cell_length_c   5.84128362
_cell_angle_alpha   59.82395120
_cell_angle_beta   60.57324110
_cell_angle_gamma   90.02241334
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Cr3FeO8
_chemical_formula_sum   'Li2 Cr3 Fe1 O8'
_cell_volume   146.74769011
_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  0.49997300  0.99997200  0.00002600  1.0
  Li  Li1  1  0.49999000  0.50000900  0.49995900  1.0
  Cr  Cr2  1  0.99993400  0.99985300  0.50010200  1.0
  Cr  Cr3  1  0.99997600  0.50003300  0.99982400  1.0
  Cr  Cr4  1  0.99990100  0.50001000  0.50017500  1.0
  Fe  Fe5  1  0.99990200  0.00002000  0.00002600  1.0
  O  O6  1  0.21237500  0.23108300  0.01559800  1.0
  O  O7  1  0.20292000  0.74206700  0.03774000  1.0
  O  O8  1  0.20661700  0.23335700  0.54353500  1.0
  O  O9  1  0.21057300  0.73039300  0.51529200  1.0
  O  O10  1  0.78942700  0.26959400  0.48467600  1.0
  O  O11  1  0.79337200  0.76663800  0.45645700  1.0
  O  O12  1  0.79726000  0.25805500  0.96223300  1.0
  O  O13  1  0.78778100  0.76891600  0.98435300  1.0

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