MgFe4O9

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1048047 · Space group: P4/n (#85)

Materials Project API

Basic Information

Formula

MgFe4O9

MP-ID

mp-1048047

Elements

Sites

Density

4.1608

g/cm³

Volume

312.63

Å³

Cell a

8.2937

Cell b

8.2937

Cell c

4.5450

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/n

Point Group

4/m

Crystal System

Tetragonal

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
15.11	5.8645	1.3	(1,1,0)
19.53	4.5450	71.8	(0,0,1)
21.43	4.1469	7.3	(2,0,0)
22.30	3.9858	5.4	(1,0,1)
24.78	3.5925	18.8	(1,1,1)
29.15	3.0634	8.4	(2,0,1)
30.49	2.9323	18.5	(2,2,0)
31.12	2.8736	100.0	(2,1,1)
34.19	2.6227	65.2	(3,1,0)
36.47	2.4640	3.4	(2,2,1)
38.10	2.3620	1.5	(3,0,1)
39.66	2.2725	8.2	(0,0,2)
39.68	2.2716	4.1	(3,1,1)
41.19	2.1917	6.7	(1,0,2)
43.65	2.0734	1.6	(4,0,0)
44.13	2.0524	2.9	(3,2,1)
46.89	1.9377	36.2	(2,1,2)
49.13	1.8545	40.8	(4,2,0)
49.56	1.8394	4.8	(4,1,1)
50.83	1.7962	1.2	(2,2,2)
52.10	1.7555	6.6	(3,0,2)
53.34	1.7175	2.0	(3,1,2)
53.36	1.7171	28.0	(4,2,1)
56.96	1.6166	6.3	(3,2,2)

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Energy Properties

Formation Energy/atom

-1.34731

eV/atom

Energy/atom

-7.06461

eV/atom

Energy above Hull

0.3108

eV/atom

Uncorrected Energy

-9.5813

eV/atom

Volume/atom

11.17

Å³

c/a Ratio

0.5480

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

32.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.102360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.643

Element Family

Metalloid-Nonmetal

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8305

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9045

J/mol·K

Ω Parameter

13.0801

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.648%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8306

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.327

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7559

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.365

Family

O-rich Multi-Component

Matrix Element

O · 0.643

Related Tasks

Related computation task IDs (2)

aaachqlc aaagjdsb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048047

Reference Citation

The crystal structure and related material properties of MgFe4O9 were obtained from the Materials Project database (MP-ID: mp-1048047, 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_MgFe4O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.29370913
_cell_length_b   8.29370913
_cell_length_c   4.54504403
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFe4O9
_chemical_formula_sum   'Mg2 Fe8 O18'
_cell_volume   312.63363123
_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  -0.00000000  0.50000000  0.86663333  1.0
  Mg  Mg1  1  0.50000000  0.00000000  0.13336667  1.0
  Fe  Fe2  1  0.91111372  0.78511512  0.38169051  1.0
  Fe  Fe3  1  0.78511512  0.08888628  0.61830949  1.0
  Fe  Fe4  1  0.28511512  0.58888628  0.38169051  1.0
  Fe  Fe5  1  0.41111372  0.28511512  0.61830949  1.0
  Fe  Fe6  1  0.08888628  0.21488488  0.38169051  1.0
  Fe  Fe7  1  0.71488488  0.41111372  0.38169051  1.0
  Fe  Fe8  1  0.58888628  0.71488488  0.61830949  1.0
  Fe  Fe9  1  0.21488488  0.91111372  0.61830949  1.0
  O  O10  1  -0.00000000  0.00000000  0.50000000  1.0
  O  O11  1  0.50000000  0.50000000  0.50000000  1.0
  O  O12  1  0.26844820  0.93166993  0.97163786  1.0
  O  O13  1  0.56833007  0.76844820  0.97163786  1.0
  O  O14  1  0.43166993  0.23155180  0.97163786  1.0
  O  O15  1  0.73155180  0.06833007  0.97163786  1.0
  O  O16  1  0.23155180  0.56833007  0.02836214  1.0
  O  O17  1  0.93166993  0.73155180  0.02836214  1.0
  O  O18  1  0.06833007  0.26844820  0.02836214  1.0
  O  O19  1  0.76844820  0.43166993  0.02836214  1.0
  O  O20  1  0.89626131  0.29439203  0.54077918  1.0
  O  O21  1  0.20560797  0.39626131  0.54077918  1.0
  O  O22  1  0.79439203  0.60373869  0.54077918  1.0
  O  O23  1  0.10373869  0.70560797  0.54077918  1.0
  O  O24  1  0.39626131  0.79439203  0.45922082  1.0
  O  O25  1  0.29439203  0.10373869  0.45922082  1.0
  O  O26  1  0.70560797  0.89626131  0.45922082  1.0
  O  O27  1  0.60373869  0.20560797  0.45922082  1.0

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