Mg2Fe3O8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1042732 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Mg2Fe3O8

MP-ID

mp-1042732

Elements

Sites

Density

3.9691

g/cm³

Volume

287.95

Å³

Cell a

5.9461

Cell b

5.9461

Cell c

9.4045

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
18.87	4.7023	100.0	(0,0,0,2)
19.66	4.5167	23.4	(1,0,-1,1)
19.66	4.5167	11.7	(1,-1,0,1)
25.66	3.4723	33.8	(1,0,-1,2)
33.47	2.6777	29.3	(1,0,-1,3)
34.85	2.5747	10.8	(2,0,-2,0)
34.85	2.5747	5.4	(2,-2,0,0)
35.73	2.5129	42.2	(2,-1,-1,2)
36.17	2.4833	67.0	(2,0,-2,1)
38.28	2.3511	3.0	(0,0,0,4)
39.92	2.2583	39.5	(2,0,-2,2)
42.26	2.1387	1.5	(1,0,-1,4)
45.59	1.9897	49.8	(2,0,-2,3)
47.72	1.9059	3.0	(3,-1,-2,1)
49.42	1.8442	4.4	(2,-1,-1,4)
50.77	1.7983	5.9	(3,-1,-2,2)
51.74	1.7667	1.6	(1,0,-1,5)
52.72	1.7362	20.7	(2,0,-2,4)
55.58	1.6535	14.2	(3,-1,-2,3)
55.58	1.6535	7.1	(3,-2,-1,3)
57.13	1.6124	10.0	(3,0,-3,2)
58.92	1.5674	3.1	(0,0,0,6)
61.01	1.5188	30.0	(2,0,-2,5)
61.01	1.5188	15.0	(2,-2,0,5)

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Energy Properties

Formation Energy/atom

-1.81610

eV/atom

Energy/atom

-7.06647

eV/atom

Energy above Hull

0.1112

eV/atom

Uncorrected Energy

-6.1231

eV/atom

Volume/atom

11.08

Å³

c/a Ratio

1.5816

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.0288

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.083450

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9251

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6915

J/mol·K

Ω Parameter

8.0381

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.231%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8985

smaller = more stable mixing

VEC

4.615

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.568

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8421

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.466

Family

O-rich Multi-Component

Matrix Element

O · 0.615

Related Tasks

Related computation task IDs (2)

aaachiol aaacyomf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042732

Reference Citation

The crystal structure and related material properties of Mg2Fe3O8 were obtained from the Materials Project database (MP-ID: mp-1042732, 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_Mg2Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94604970
_cell_length_b   5.94604970
_cell_length_c   9.40449100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999661
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Fe3O8
_chemical_formula_sum   'Mg4 Fe6 O16'
_cell_volume   287.95393045
_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  0.66666700  0.33333300  0.02457400  1.0
  Mg  Mg1  1  0.33333300  0.66666700  0.52457400  1.0
  Mg  Mg2  1  0.66666700  0.33333300  0.41782300  1.0
  Mg  Mg3  1  0.33333300  0.66666700  0.91782300  1.0
  Fe  Fe4  1  0.67173800  0.83586900  0.24523300  1.0
  Fe  Fe5  1  0.83586900  0.16413100  0.74523300  1.0
  Fe  Fe6  1  0.16413100  0.32826200  0.24523300  1.0
  Fe  Fe7  1  0.83586900  0.67173800  0.74523300  1.0
  Fe  Fe8  1  0.32826200  0.16413100  0.74523300  1.0
  Fe  Fe9  1  0.16413100  0.83586900  0.24523300  1.0
  O  O10  1  0.83803500  0.16196500  0.14346800  1.0
  O  O11  1  0.67607000  0.83803500  0.64346800  1.0
  O  O12  1  0.16196500  0.32393000  0.64346800  1.0
  O  O13  1  0.83803500  0.67607000  0.14346800  1.0
  O  O14  1  0.32393000  0.16196500  0.14346800  1.0
  O  O15  1  0.16196500  0.83803500  0.64346800  1.0
  O  O16  1  0.51890300  0.48109700  0.86586200  1.0
  O  O17  1  0.03780700  0.51890300  0.36586200  1.0
  O  O18  1  0.48109700  0.96219300  0.36586200  1.0
  O  O19  1  0.51890300  0.03780700  0.86586200  1.0
  O  O20  1  0.00000000  0.00000000  0.35688700  1.0
  O  O21  1  0.00000000  0.00000000  0.85688700  1.0
  O  O22  1  0.33333300  0.66666700  0.13053000  1.0
  O  O23  1  0.96219300  0.48109700  0.86586200  1.0
  O  O24  1  0.48109700  0.51890300  0.36586200  1.0
  O  O25  1  0.66666700  0.33333300  0.63053000  1.0

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