Li4Cr3(FeO4)3

High-Entropy Materials HEA

MP-ID: mp-850905 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

Li4Cr3(FeO4)3

MP-ID

mp-850905

Elements

Sites

Density

4.1455

g/cm³

Volume

217.62

Å³

Cell a

9.6285

Cell b

8.9812

Cell c

5.3146

α Angle

80.23

β Angle

66.82

γ Angle

32.95

Space Group

F222

Point Group

222

Crystal System

Orthorhombic

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
24.26	3.6690	100.0	(2,2,1)
37.42	2.4035	7.5	(1,1,2)
37.47	2.4004	11.7	(0,2,-1)
37.48	2.3996	7.4	(2,3,-1)
40.18	2.2442	25.3	(2,0,2)
45.10	2.0101	40.7	(3,4,1)
51.82	1.7644	10.7	(2,3,2)
51.91	1.7613	10.6	(5,4,0)
56.10	1.6393	13.7	(1,-1,3)
59.99	1.5421	2.9	(3,3,3)
60.08	1.5401	2.9	(3,4,-2)
61.98	1.4973	22.8	(1,2,-3)
65.61	1.4230	5.4	(0,2,2)
65.78	1.4197	5.3	(6,6,0)
71.14	1.3254	3.5	(5,6,2)
71.20	1.3243	2.4	(3,1,4)
71.24	1.3237	2.4	(0,3,-3)
74.68	1.2710	5.0	(4,0,1)
74.76	1.2698	5.0	(2,4,-3)
78.08	1.2239	2.2	(4,5,3)
78.15	1.2230	1.3	(6,6,3)
78.20	1.2224	2.1	(7,5,0)
79.81	1.2018	4.9	(2,2,4)
79.96	1.1998	4.8	(4,6,-2)

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Energy Properties

Formation Energy/atom

-1.98324

eV/atom

Energy/atom

-7.50053

eV/atom

Energy above Hull

0.1169

eV/atom

Uncorrected Energy

-6.5456

eV/atom

Volume/atom

9.89

Å³

c/a Ratio

0.5520

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.9991

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.101090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1840

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8435

J/mol·K

Ω Parameter

4.9245

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.288%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0289

smaller = more stable mixing

VEC

4.273

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.312

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8540

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzmez aaadxwkp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850905

Reference Citation

The crystal structure and related material properties of Li4Cr3(FeO4)3 were obtained from the Materials Project database (MP-ID: mp-850905, 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_Li4Cr3(FeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.62850991
_cell_length_b   8.98114956
_cell_length_c   5.31464266
_cell_angle_alpha   80.23074028
_cell_angle_beta   66.81527446
_cell_angle_gamma   32.95398526
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cr3(FeO4)3
_chemical_formula_sum   'Li4 Cr3 Fe3 O12'
_cell_volume   217.62121842
_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  0.57990000  0.57990000  0.92010000  1.0
  Li  Li1  1  0.92010000  0.92010000  0.57990000  1.0
  Li  Li2  1  0.33034600  0.33034600  0.66965400  1.0
  Li  Li3  1  0.66965400  0.66965400  0.33034600  1.0
  Cr  Cr4  1  0.83561100  0.83561100  0.16438900  1.0
  Cr  Cr5  1  0.16438900  0.16438900  0.83561100  1.0
  Cr  Cr6  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe7  1  0.75000000  0.75000000  0.75000000  1.0
  Fe  Fe8  1  0.41448500  0.41448500  0.08551500  1.0
  Fe  Fe9  1  0.08551500  0.08551500  0.41448500  1.0
  O  O10  1  0.96933000  0.53067000  0.96933000  1.0
  O  O11  1  0.20121300  0.62527300  0.85424500  1.0
  O  O12  1  0.62287100  0.05052300  0.92999300  1.0
  O  O13  1  0.85424500  0.31926900  0.20121300  1.0
  O  O14  1  0.05052300  0.62287100  0.39661300  1.0
  O  O15  1  0.39661300  0.92999300  0.05052300  1.0
  O  O16  1  0.27895200  0.72104800  0.27895200  1.0
  O  O17  1  0.62527300  0.20121300  0.31926900  1.0
  O  O18  1  0.53067000  0.96933000  0.53067000  1.0
  O  O19  1  0.92999300  0.39661300  0.62287100  1.0
  O  O20  1  0.31926900  0.85424500  0.62527300  1.0
  O  O21  1  0.72104800  0.27895200  0.72104800  1.0

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