MgFe2O5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1043236 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

MgFe2O5

MP-ID

mp-1043236

Elements

Sites

Density

3.2678

g/cm³

Volume

219.52

Å³

Cell a

3.7793

Cell b

5.6395

Cell c

10.9315

α Angle

90.00

β Angle

90.00

γ Angle

109.58

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
16.68	5.3135	100.0	(0,1,0)
18.57	4.7788	1.8	(0,1,1)
23.35	3.8099	15.5	(0,1,2)
25.01	3.5608	39.1	(1,0,0)
26.32	3.3857	30.5	(1,0,1)
29.73	3.0051	34.0	(0,1,3)
29.95	2.9835	1.0	(1,0,2)
32.77	2.7329	11.8	(0,0,4)
33.74	2.6567	7.2	(0,2,0)
34.71	2.5845	13.2	(1,1,0)
34.75	2.5816	1.2	(0,2,1)
35.24	2.5467	27.8	(1,0,3)
35.70	2.5152	3.3	(1,1,1)
35.70	2.5152	3.3	(1,-2,1)
36.99	2.4303	6.8	(0,1,4)
37.65	2.3894	4.2	(0,2,2)
38.53	2.3365	4.8	(1,1,2)
41.66	2.1680	4.0	(1,0,4)
42.09	2.1467	12.7	(0,2,3)
44.83	2.0218	3.0	(0,1,5)
47.74	1.9049	6.5	(0,2,4)
48.15	1.8897	21.0	(2,-1,0)
48.48	1.8778	5.0	(1,1,4)
49.18	1.8525	8.2	(1,2,0)

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Energy Properties

Formation Energy/atom

-1.62261

eV/atom

Energy/atom

-7.03640

eV/atom

Energy above Hull

0.2121

eV/atom

Uncorrected Energy

-6.0430

eV/atom

Volume/atom

13.72

Å³

c/a Ratio

2.8925

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0001

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.072890

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

9.0172

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.488%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8763

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.405

Family

O-rich Multi-Component

Matrix Element

O · 0.625

Related Tasks

Related computation task IDs (2)

aaachjhj aaaeaakk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043236

Reference Citation

The crystal structure and related material properties of MgFe2O5 were obtained from the Materials Project database (MP-ID: mp-1043236, 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_MgFe2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77931500
_cell_length_b   5.63946685
_cell_length_c   10.93145100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   109.57723507
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFe2O5
_chemical_formula_sum   'Mg2 Fe4 O10'
_cell_volume   219.51679183
_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
  Mg  Mg0  1  0.88088800  0.76177600  0.75000000  1.0
  Mg  Mg1  1  0.11911300  0.23822500  0.25000000  1.0
  Fe  Fe2  1  0.20392900  0.40785800  0.59950000  1.0
  Fe  Fe3  1  0.79607200  0.59214300  0.40049900  1.0
  Fe  Fe4  1  0.79607200  0.59214300  0.09950100  1.0
  Fe  Fe5  1  0.20392900  0.40785800  0.90050000  1.0
  O  O6  1  0.69669600  0.39339200  0.25000000  1.0
  O  O7  1  0.30330500  0.60660900  0.75000000  1.0
  O  O8  1  0.23839200  0.47678200  0.07983100  1.0
  O  O9  1  0.76161000  0.52321900  0.92016900  1.0
  O  O10  1  0.76161000  0.52321900  0.57983100  1.0
  O  O11  1  0.23839200  0.47678200  0.42016800  1.0
  O  O12  1  0.04050200  0.08100200  0.65146100  1.0
  O  O13  1  0.95949800  0.91899700  0.34853900  1.0
  O  O14  1  0.04050200  0.08100200  0.84853900  1.0
  O  O15  1  0.95949800  0.91899700  0.15146200  1.0

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