Mg2FeO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-772056 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Mg2FeO4

MP-ID

mp-772056

Elements

Sites

Density

3.7560

g/cm³

Volume

297.89

Å³

Cell a

5.9187

Cell b

5.1629

Cell c

11.0265

α Angle

62.14

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

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
17.53	5.0593	33.4	(1,0,1)
18.20	4.8743	100.0	(0,0,2)
19.45	4.5645	8.2	(0,1,0)
19.46	4.5606	1.6	(0,1,2)
23.65	3.7626	1.9	(1,0,2)
24.63	3.6145	20.9	(1,1,0)
24.64	3.6125	14.1	(1,1,2)
29.38	3.0396	1.6	(1,1,3)
31.41	2.8485	4.9	(1,0,3)
31.60	2.8318	1.2	(2,0,1)
32.54	2.7514	27.2	(0,1,-2)
32.57	2.7488	19.2	(0,1,4)
34.75	2.5815	31.8	(0,2,2)
34.95	2.5675	52.9	(2,1,1)
36.00	2.4950	5.6	(1,1,-2)
36.03	2.4931	3.5	(1,1,4)
36.88	2.4371	2.0	(0,0,4)
39.17	2.2999	3.2	(1,2,1)
39.19	2.2989	1.0	(1,2,3)
39.48	2.2823	35.4	(0,2,0)
39.69	2.2711	61.5	(2,1,3)
41.26	2.1880	33.2	(2,0,3)
46.99	1.9337	1.1	(3,0,1)
47.51	1.9137	2.8	(1,2,-1)

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Energy Properties

Formation Energy/atom

-2.24792

eV/atom

Energy/atom

-6.75118

eV/atom

Energy above Hull

0.1026

eV/atom

Uncorrected Energy

-6.0363

eV/atom

Volume/atom

10.64

Å³

c/a Ratio

1.8630

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.053720

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

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

6.7373

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.036%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9815

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.653

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.467

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (2)

aaabzicu aaadzecr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772056

Reference Citation

The crystal structure and related material properties of Mg2FeO4 were obtained from the Materials Project database (MP-ID: mp-772056, 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_Mg2FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91871100
_cell_length_b   5.16292500
_cell_length_c   11.02650093
_cell_angle_alpha   62.14096443
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2FeO4
_chemical_formula_sum   'Mg8 Fe4 O16'
_cell_volume   297.89419404
_cell_formula_units_Z   4
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  0.12957300  0.70803900  0.03885500  1.0
  Mg  Mg1  1  0.62957300  0.29196100  0.46114500  1.0
  Mg  Mg2  1  0.61483800  0.99568100  0.74591900  1.0
  Mg  Mg3  1  0.11483800  0.00431900  0.75408100  1.0
  Mg  Mg4  1  0.88516200  0.99568100  0.24591900  1.0
  Mg  Mg5  1  0.38516200  0.00431900  0.25408100  1.0
  Mg  Mg6  1  0.37042700  0.70803900  0.53885500  1.0
  Mg  Mg7  1  0.87042700  0.29196100  0.96114500  1.0
  Fe  Fe8  1  0.63073600  0.72889500  0.02847900  1.0
  Fe  Fe9  1  0.13073600  0.27110500  0.47152100  1.0
  Fe  Fe10  1  0.86926400  0.72889500  0.52847900  1.0
  Fe  Fe11  1  0.36926400  0.27110500  0.97152100  1.0
  O  O12  1  0.87920300  0.29354200  0.60763500  1.0
  O  O13  1  0.13844500  0.18114700  0.88468300  1.0
  O  O14  1  0.39800900  0.81600200  0.11992000  1.0
  O  O15  1  0.35890000  0.26510100  0.60755000  1.0
  O  O16  1  0.89800900  0.18399800  0.38008000  1.0
  O  O17  1  0.85890000  0.73489900  0.89245000  1.0
  O  O18  1  0.62079700  0.29354200  0.10763500  1.0
  O  O19  1  0.36155500  0.18114700  0.38468300  1.0
  O  O20  1  0.63844500  0.81885300  0.61531700  1.0
  O  O21  1  0.37920300  0.70645800  0.89236500  1.0
  O  O22  1  0.14110000  0.26510100  0.10755000  1.0
  O  O23  1  0.10199100  0.81600200  0.61992000  1.0
  O  O24  1  0.64110000  0.73489900  0.39245000  1.0
  O  O25  1  0.60199100  0.18399800  0.88008000  1.0
  O  O26  1  0.86155500  0.81885300  0.11531700  1.0
  O  O27  1  0.12079700  0.70645800  0.39236500  1.0

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