CrFeO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078458 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

CrFeO3

MP-ID

mp-1078458

Elements

Sites

Density

5.1489

g/cm³

Volume

100.52

Å³

Cell a

5.0470

Cell b

5.0461

Cell c

5.4098

α Angle

62.19

β Angle

117.81

γ Angle

120.00

Space Group

R-3

Point Group

-3

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
21.34	4.1633	1.7	(1,-1,-1)
21.34	4.1630	1.7	(1,0,0)
21.35	4.1624	1.7	(0,1,0)
24.17	3.6826	42.2	(1,0,-1)
24.17	3.6821	42.2	(0,1,1)
24.17	3.6820	42.2	(1,-1,0)
33.27	2.6928	100.0	(1,-1,-2)
33.28	2.6924	100.0	(1,0,1)
33.28	2.6923	100.0	(0,1,-1)
35.58	2.5235	83.8	(2,-1,-1)
35.58	2.5231	83.8	(1,1,0)
35.58	2.5231	83.8	(1,-2,-1)
38.85	2.3183	4.8	(1,0,-2)
38.85	2.3182	4.8	(0,1,2)
38.85	2.3180	4.8	(1,-1,1)
39.55	2.2788	8.8	(0,0,2)
40.87	2.2079	11.0	(2,-1,-2)
40.88	2.2075	11.9	(1,-2,-2)
40.88	2.2075	11.9	(2,-1,0)
40.88	2.2075	11.9	(1,1,-1)
40.88	2.2074	11.0	(1,1,1)
40.88	2.2073	11.1	(1,-2,0)
43.47	2.0816	3.0	(2,-2,-2)
43.48	2.0815	3.1	(2,0,0)

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Energy Properties

Formation Energy/atom

-2.02685

eV/atom

Energy/atom

-8.62024

eV/atom

Energy above Hull

0.0100

eV/atom

Uncorrected Energy

-11.4552

eV/atom

Volume/atom

10.05

Å³

c/a Ratio

1.0719

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.9968

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.159150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

41.0374

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.822%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8321

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.160

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.528

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (5)

aaadmrqx aaadsunb aaaeuivb aaafbvur aaagbehf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078458

Reference Citation

The crystal structure and related material properties of CrFeO3 were obtained from the Materials Project database (MP-ID: mp-1078458, 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_CrFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04700635
_cell_length_b   5.04612804
_cell_length_c   5.40981962
_cell_angle_alpha   62.18937193
_cell_angle_beta   117.81455598
_cell_angle_gamma   120.00422549
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFeO3
_chemical_formula_sum   'Cr2 Fe2 O6'
_cell_volume   100.51694795
_cell_formula_units_Z   2
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
  Cr  Cr0  1  0.65480789  0.34518953  0.96434396  1.0
  Cr  Cr1  1  0.34519248  0.65480997  0.03565728  1.0
  Fe  Fe2  1  0.85883921  0.14110360  0.57653756  1.0
  Fe  Fe3  1  0.14115982  0.85889701  0.42346018  1.0
  O  O4  1  0.44514919  0.25311041  0.24650776  1.0
  O  O5  1  0.05454062  0.55492829  0.24652772  1.0
  O  O6  1  0.74688657  0.94542947  0.24661984  1.0
  O  O7  1  0.55485124  0.74688889  0.75349310  1.0
  O  O8  1  0.94545766  0.44507298  0.75347249  1.0
  O  O9  1  0.25311431  0.05457084  0.75338111  1.0

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