Li3Cr(FeO2)4

High-Entropy Materials HEA

MP-ID: mp-754129 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li3Cr(FeO2)4

MP-ID

mp-754129

Elements

Sites

Density

4.5728

g/cm³

Volume

154.04

Å³

Cell a

6.0225

Cell b

6.0225

Cell c

5.9967

α Angle

90.44

β Angle

60.67

γ Angle

59.70

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
17.93	4.9473	7.1	(1,1,0)
18.03	4.9191	77.7	(0,0,1)
18.13	4.8925	13.4	(0,1,0)
20.83	4.2654	6.4	(1,0,0)
20.83	4.2654	6.4	(0,1,-1)
20.99	4.2330	4.4	(1,1,1)
29.43	3.0351	1.9	(1,1,-1)
29.67	3.0110	5.2	(1,2,0)
29.80	2.9982	5.0	(0,1,1)
29.81	2.9974	1.8	(1,-1,1)
34.73	2.5832	1.0	(2,1,0)
34.73	2.5832	1.0	(1,2,-1)
34.84	2.5751	1.5	(1,0,-1)
34.84	2.5751	1.5	(0,1,-2)
34.98	2.5649	12.8	(2,2,1)
35.00	2.5636	20.3	(2,0,1)
35.06	2.5597	1.6	(1,-1,0)
35.06	2.5597	1.6	(1,-1,2)
35.15	2.5531	2.1	(1,1,2)
36.32	2.4737	13.2	(2,2,0)
36.53	2.4595	13.2	(0,0,2)
36.74	2.4462	25.1	(0,2,0)
42.38	2.1327	100.0	(2,0,0)
42.72	2.1165	49.0	(2,2,2)

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Energy Properties

Formation Energy/atom

-1.86609

eV/atom

Energy/atom

-7.41881

eV/atom

Energy above Hull

0.0791

eV/atom

Uncorrected Energy

-6.3864

eV/atom

Volume/atom

9.63

Å³

c/a Ratio

0.9957

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.136330

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1803

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8131

J/mol·K

Ω Parameter

9.0745

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.796%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0149

smaller = more stable mixing

VEC

4.563

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.759

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8514

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzeqx aaaefmub

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-754129

Reference Citation

The crystal structure and related material properties of Li3Cr(FeO2)4 were obtained from the Materials Project database (MP-ID: mp-754129, 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_Li3Cr(FeO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02251207
_cell_length_b   6.02251216
_cell_length_c   5.99666436
_cell_angle_alpha   90.44072688
_cell_angle_beta   60.66852199
_cell_angle_gamma   59.69640747
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Cr(FeO2)4
_chemical_formula_sum   'Li3 Cr1 Fe4 O8'
_cell_volume   154.03925728
_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  0.00000000  0.00000000  0.50000000  1.0
  Li  Li1  1  0.50000000  0.00000000  0.50000000  1.0
  Li  Li2  1  0.50000000  0.50000000  0.50000000  1.0
  Cr  Cr3  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe4  1  0.00000000  0.50000000  0.50000000  1.0
  Fe  Fe5  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe6  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe7  1  0.00000000  0.50000000  0.00000000  1.0
  O  O8  1  0.48219000  0.26066500  0.77847400  1.0
  O  O9  1  0.98135700  0.24827000  0.76651200  1.0
  O  O10  1  0.48175800  0.74786800  0.76651200  1.0
  O  O11  1  0.99377800  0.75226600  0.75848800  1.0
  O  O12  1  0.00622200  0.24773400  0.24151200  1.0
  O  O13  1  0.51824200  0.25213200  0.23348800  1.0
  O  O14  1  0.01864300  0.75173000  0.23348800  1.0
  O  O15  1  0.51781000  0.73933500  0.22152600  1.0

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