Li2Cr3FeO8

High-Entropy Materials HEA

MP-ID: mp-774415 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li2Cr3FeO8

MP-ID

mp-774415

Elements

Sites

Density

3.9858

g/cm³

Volume

147.36

Å³

Cell a

5.9188

Cell b

5.9188

Cell c

5.9188

α Angle

60.22

β Angle

60.22

γ Angle

60.22

Space Group

R-3m

Point Group

-3m

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
18.31	4.8463	100.0	(1,0,0)
18.39	4.8244	30.0	(1,1,1)
35.45	2.5319	8.4	(1,-1,1)
35.45	2.5319	4.2	(1,1,-1)
35.50	2.5288	19.9	(2,0,1)
35.50	2.5288	10.0	(2,1,0)
35.59	2.5226	16.8	(2,2,1)
37.10	2.4231	9.2	(2,0,0)
37.28	2.4122	3.3	(2,2,2)
43.16	2.0961	47.7	(2,0,2)
43.16	2.0961	23.8	(2,2,0)
47.17	1.9266	7.0	(2,0,-1)
47.28	1.9225	2.1	(3,1,1)
47.39	1.9184	3.0	(3,2,2)
57.01	1.6154	5.6	(2,-1,2)
57.01	1.6154	1.9	(2,2,-1)
57.07	1.6138	8.4	(3,0,2)
57.07	1.6138	4.2	(3,2,0)
57.17	1.6114	5.6	(3,3,1)
62.56	1.4847	21.5	(2,0,-2)
62.80	1.4797	20.5	(4,2,2)
65.78	1.4196	3.1	(2,-1,-2)
65.78	1.4196	1.5	(2,1,-2)
65.81	1.4190	1.3	(3,-1,1)

Get direct link

Energy Properties

Formation Energy/atom

-2.10460

eV/atom

Energy/atom

-7.87822

eV/atom

Energy above Hull

0.0595

eV/atom

Uncorrected Energy

-6.8962

eV/atom

Volume/atom

10.53

Å³

c/a Ratio

1.0000

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

0.081430

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)

aaabzivr aaaefygk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774415

Reference Citation

The crystal structure and related material properties of Li2Cr3FeO8 were obtained from the Materials Project database (MP-ID: mp-774415, 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   5.91876222
_cell_length_b   5.91876222
_cell_length_c   5.91876233
_cell_angle_alpha   60.22436753
_cell_angle_beta   60.22436753
_cell_angle_gamma   60.22437603
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Cr3FeO8
_chemical_formula_sum   'Li2 Cr3 Fe1 O8'
_cell_volume   147.35953085
_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  0.87531400  0.87531400  0.87531400  1.0
  Li  Li1  1  0.12468600  0.12468600  0.12468600  1.0
  Cr  Cr2  1  0.00000000  0.50000000  0.50000000  1.0
  Cr  Cr3  1  0.50000000  0.00000000  0.50000000  1.0
  Cr  Cr4  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe5  1  0.50000000  0.50000000  0.50000000  1.0
  O  O6  1  0.73256900  0.73256900  0.73256900  1.0
  O  O7  1  0.73854800  0.73854800  0.28687000  1.0
  O  O8  1  0.73854800  0.28687000  0.73854800  1.0
  O  O9  1  0.28687000  0.73854800  0.73854800  1.0
  O  O10  1  0.71313000  0.26145200  0.26145200  1.0
  O  O11  1  0.26145200  0.71313000  0.26145200  1.0
  O  O12  1  0.26145200  0.26145200  0.71313000  1.0
  O  O13  1  0.26743100  0.26743100  0.26743100  1.0

Get direct link