MnFeO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-761315 · Space group: P2/c (#13)

Materials Project API

Basic Information

Formula

MnFeO4

MP-ID

mp-761315

Elements

Sites

Density

4.7412

g/cm³

Volume

122.43

Å³

Cell a

5.5796

Cell b

4.4051

Cell c

4.9816

α Angle

89.21

β Angle

90.00

γ Angle

90.00

Space Group

P2/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
25.77	3.4573	100.0	(1,1,0)
31.34	2.8547	99.2	(1,1,1)
31.66	2.8259	93.3	(1,1,-1)
32.08	2.7898	4.3	(2,0,0)
36.06	2.4906	26.0	(0,0,2)
36.93	2.4340	43.1	(2,0,1)
40.98	2.2024	7.3	(0,2,0)
41.40	2.1809	6.1	(0,1,2)
41.92	2.1553	8.9	(0,1,-2)
42.30	2.1365	15.4	(2,1,1)
42.56	2.1244	12.8	(2,1,-1)
44.61	2.0312	16.5	(1,1,2)
45.09	2.0105	17.7	(1,1,-2)
49.03	1.8579	5.0	(2,0,2)
52.97	1.7286	4.4	(2,2,0)
53.48	1.7134	28.7	(3,1,0)
55.30	1.6612	22.8	(0,2,2)
56.13	1.6387	18.8	(0,2,-2)
56.13	1.6386	33.5	(2,2,1)
56.54	1.6277	38.8	(2,2,-1)
56.72	1.6229	1.4	(3,1,1)
56.93	1.6176	2.7	(3,1,-1)
61.71	1.5031	15.3	(1,1,3)
62.30	1.4904	10.9	(1,1,-3)

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Energy Properties

Formation Energy/atom

-1.51113

eV/atom

Energy/atom

-7.74844

eV/atom

Energy above Hull

0.1114

eV/atom

Uncorrected Energy

-6.6364

eV/atom

Volume/atom

10.20

Å³

c/a Ratio

0.8928

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.0017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.114370

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.154%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8289

smaller = more stable mixing

VEC

5.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.511

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (4)

aaadqeoi aaadvfnz aaadyqtj aaaeplos

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-761315

Reference Citation

The crystal structure and related material properties of MnFeO4 were obtained from the Materials Project database (MP-ID: mp-761315, 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_MnFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57960600
_cell_length_b   4.40513600
_cell_length_c   4.98157107
_cell_angle_alpha   89.21121041
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFeO4
_chemical_formula_sum   'Mn2 Fe2 O8'
_cell_volume   122.43005005
_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
  Mn  Mn0  1  0.85441900  0.00000000  0.75000000  1.0
  Mn  Mn1  1  0.14558100  0.00000000  0.25000000  1.0
  Fe  Fe2  1  0.34463200  0.50000000  0.75000000  1.0
  Fe  Fe3  1  0.65536800  0.50000000  0.25000000  1.0
  O  O4  1  0.10798300  0.22803500  0.57157200  1.0
  O  O5  1  0.89201700  0.22803500  0.07157200  1.0
  O  O6  1  0.62306000  0.25350300  0.59302900  1.0
  O  O7  1  0.37694000  0.25350300  0.09302900  1.0
  O  O8  1  0.62306000  0.74649700  0.90697100  1.0
  O  O9  1  0.37694000  0.74649700  0.40697100  1.0
  O  O10  1  0.10798300  0.77196500  0.92842800  1.0
  O  O11  1  0.89201700  0.77196500  0.42842800  1.0

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