Li8Cr(FeO4)3

High-Entropy Materials HEA

MP-ID: mp-767681 · Space group: P2 (#3)

Materials Project API

Basic Information

Formula

Li8Cr(FeO4)3

MP-ID

mp-767681

Elements

Sites

Density

3.6702

g/cm³

Volume

211.31

Å³

Cell a

8.5310

Cell b

4.9570

Cell c

4.9970

α Angle

89.77

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

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
20.60	4.3117	100.0	(1,0,1)
20.72	4.2860	40.8	(1,1,0)
20.82	4.2655	11.7	(2,0,0)
32.96	2.7178	27.5	(2,1,1)
33.04	2.7113	25.1	(2,1,-1)
35.94	2.4985	2.0	(0,0,2)
36.24	2.4785	8.4	(0,2,0)
36.43	2.4666	16.5	(3,1,0)
40.56	2.2239	4.9	(0,2,1)
40.70	2.2168	5.6	(0,2,-1)
40.76	2.2136	11.6	(3,1,1)
40.83	2.2101	9.8	(3,1,-1)
41.78	2.1618	3.9	(1,1,2)
41.90	2.1559	2.5	(2,0,2)
41.92	2.1552	3.5	(1,1,-2)
41.98	2.1520	9.9	(1,2,1)
42.12	2.1455	9.0	(1,2,-1)
42.17	2.1430	1.3	(2,2,0)
42.38	2.1328	2.5	(4,0,0)
49.98	1.8249	3.7	(4,1,1)
50.04	1.8230	4.2	(4,1,-1)
51.86	1.7631	12.4	(0,2,2)
52.05	1.7571	22.8	(3,1,2)
52.08	1.7560	11.5	(0,2,-2)

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Energy Properties

Formation Energy/atom

-1.89373

eV/atom

Energy/atom

-6.46498

eV/atom

Energy above Hull

0.0965

eV/atom

Uncorrected Energy

-5.7562

eV/atom

Volume/atom

8.80

Å³

c/a Ratio

0.5857

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.066250

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

1.1051

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1880

J/mol·K

Ω Parameter

11.4838

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.875%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1284

smaller = more stable mixing

VEC

3.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.397

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7972

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzfbw aaaeacml

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-767681

Reference Citation

The crystal structure and related material properties of Li8Cr(FeO4)3 were obtained from the Materials Project database (MP-ID: mp-767681, 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_Li8Cr(FeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.53103900
_cell_length_b   4.95696200
_cell_length_c   4.99697472
_cell_angle_alpha   89.76870533
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li8Cr(FeO4)3
_chemical_formula_sum   'Li8 Cr1 Fe3 O12'
_cell_volume   211.31052560
_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  0.76681800  0.00000000  0.50000000  1.0
  Li  Li1  1  0.08048400  0.00000000  0.50000000  1.0
  Li  Li2  1  0.74495700  0.00000000  0.00000000  1.0
  Li  Li3  1  0.43289900  0.00000000  0.00000000  1.0
  Li  Li4  1  0.93319200  0.50000000  0.50000000  1.0
  Li  Li5  1  0.24419200  0.50000000  0.50000000  1.0
  Li  Li6  1  0.58233800  0.50000000  0.00000000  1.0
  Li  Li7  1  0.26884000  0.50000000  0.00000000  1.0
  Cr  Cr8  1  0.09737200  0.00000000  0.00000000  1.0
  Fe  Fe9  1  0.41450600  0.00000000  0.50000000  1.0
  Fe  Fe10  1  0.59868700  0.50000000  0.50000000  1.0
  Fe  Fe11  1  0.91625500  0.50000000  0.00000000  1.0
  O  O12  1  0.25226500  0.14837900  0.75816100  1.0
  O  O13  1  0.58503300  0.18183000  0.72016100  1.0
  O  O14  1  0.93298300  0.17367000  0.78546100  1.0
  O  O15  1  0.08292300  0.32316100  0.21953300  1.0
  O  O16  1  0.43018500  0.32148200  0.28092100  1.0
  O  O17  1  0.75822400  0.35333300  0.25086200  1.0
  O  O18  1  0.75822400  0.64666700  0.74913800  1.0
  O  O19  1  0.43018500  0.67851800  0.71907900  1.0
  O  O20  1  0.08292300  0.67683900  0.78046700  1.0
  O  O21  1  0.93298300  0.82633000  0.21453900  1.0
  O  O22  1  0.58503300  0.81817000  0.27983900  1.0
  O  O23  1  0.25226500  0.85162100  0.24183900  1.0

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