MgFeO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1076368 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

MgFeO3

MP-ID

mp-1076368

Elements

Sites

Density

3.9844

g/cm³

Volume

53.41

Å³

Cell a

3.7659

Cell b

3.7659

Cell c

3.7659

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 9)

2θ	d (Å)	I	hkl
23.63	3.7659	72.0	(1,0,0)
33.66	2.6629	100.0	(1,1,0)
41.53	2.1742	1.7	(1,1,1)
48.34	1.8829	62.4	(2,0,0)
54.48	1.6842	22.2	(2,1,0)
60.19	1.5374	36.4	(2,1,1)
70.76	1.3314	32.7	(2,2,0)
75.78	1.2553	8.7	(2,2,1)
80.69	1.1909	15.1	(3,1,0)

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Energy Properties

Formation Energy/atom

-1.61597

eV/atom

Energy/atom

-6.60485

eV/atom

Energy above Hull

0.4595

eV/atom

Uncorrected Energy

-5.7415

eV/atom

Volume/atom

10.68

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9962

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.074830

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

7.1559

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.128%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9308

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.640

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.334

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (2)

aaacjgha aaadxnbh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076368

Reference Citation

The crystal structure and related material properties of MgFeO3 were obtained from the Materials Project database (MP-ID: mp-1076368, 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_MgFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76586500
_cell_length_b   3.76586500
_cell_length_c   3.76586500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFeO3
_chemical_formula_sum   'Mg1 Fe1 O3'
_cell_volume   53.40651529
_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
  Mg  Mg0  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe1  1  0.00000000  0.00000000  0.00000000  1.0
  O  O2  1  0.50000000  0.00000000  0.00000000  1.0
  O  O3  1  0.00000000  0.50000000  0.00000000  1.0
  O  O4  1  0.00000000  0.00000000  0.50000000  1.0

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