Mn5Fe3O16

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-773198 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Mn5Fe3O16

MP-ID

mp-773198

Elements

Sites

Density

4.3862

g/cm³

Volume

264.33

Å³

Cell a

5.8620

Cell b

5.8442

Cell c

8.8996

α Angle

90.01

β Angle

89.46

γ Angle

119.88

Space Group

Point Group

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
19.95	4.4495	100.0	(0,0,2)
20.03	4.4340	29.2	(1,0,1)
20.12	4.4131	29.6	(0,1,1)
20.12	4.4131	29.5	(1,-1,1)
20.21	4.3935	29.5	(0,1,-1)
20.21	4.3929	28.6	(1,0,-1)
20.22	4.3920	29.4	(1,-1,-1)
26.48	3.3659	12.2	(1,0,2)
26.59	3.3524	10.9	(1,-1,2)
26.59	3.3520	10.9	(0,1,2)
26.73	3.3349	9.3	(0,1,-2)
26.74	3.3339	9.3	(1,-1,-2)
26.77	3.3300	9.0	(1,0,-2)
34.85	2.5740	7.7	(1,0,3)
34.97	2.5660	7.1	(1,-1,3)
34.97	2.5658	7.1	(0,1,3)
35.13	2.5542	7.7	(0,1,-3)
35.14	2.5536	7.7	(1,-1,-3)
35.19	2.5500	7.4	(1,0,-3)
35.32	2.5412	8.4	(2,0,0)
35.43	2.5335	9.3	(0,2,0)
35.44	2.5329	9.2	(2,-2,0)
36.55	2.4585	12.5	(1,1,2)
36.55	2.4583	12.5	(2,-1,2)

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Energy Properties

Formation Energy/atom

-1.55276

eV/atom

Energy/atom

-7.81891

eV/atom

Energy above Hull

0.1198

eV/atom

Uncorrected Energy

-6.7314

eV/atom

Volume/atom

11.01

Å³

c/a Ratio

1.5182

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

26.9994

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.102140

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

0.8570

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1254

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.206%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8451

smaller = more stable mixing

VEC

5.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7801

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.519

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (2)

aaabzgwv aaaecihl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-773198

Reference Citation

The crystal structure and related material properties of Mn5Fe3O16 were obtained from the Materials Project database (MP-ID: mp-773198, 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_Mn5Fe3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86203231
_cell_length_b   5.84415172
_cell_length_c   8.89959068
_cell_angle_alpha   90.01306631
_cell_angle_beta   89.45709795
_cell_angle_gamma   119.88362786
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn5Fe3O16
_chemical_formula_sum   'Mn5 Fe3 O16'
_cell_volume   264.33404675
_cell_formula_units_Z   1
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  0.33569000  0.66782100  0.48725900  1.0
  Mn  Mn1  1  0.66060800  0.83027500  0.21139500  1.0
  Mn  Mn2  1  0.66537500  0.33249000  0.98678600  1.0
  Mn  Mn3  1  0.83212100  0.66469900  0.71060400  1.0
  Mn  Mn4  1  0.83213900  0.16759600  0.71056100  1.0
  Fe  Fe5  1  0.16319600  0.83188500  0.20777400  1.0
  Fe  Fe6  1  0.16340500  0.33130800  0.20785400  1.0
  Fe  Fe7  1  0.33026800  0.16504700  0.70704900  1.0
  O  O8  1  0.16520100  0.83069500  0.60033400  1.0
  O  O9  1  0.04580900  0.52277000  0.34755600  1.0
  O  O10  1  0.34081300  0.67076500  0.09863900  1.0
  O  O11  1  0.99093600  0.99500900  0.31546900  1.0
  O  O12  1  0.99303500  0.99663700  0.81632100  1.0
  O  O13  1  0.16510700  0.33487700  0.60016700  1.0
  O  O14  1  0.48452200  0.95644500  0.34358200  1.0
  O  O15  1  0.48488200  0.52834400  0.34364500  1.0
  O  O16  1  0.34092600  0.17052300  0.10122400  1.0
  O  O17  1  0.67043900  0.83527500  0.60055200  1.0
  O  O18  1  0.52490100  0.48154900  0.84123600  1.0
  O  O19  1  0.52547100  0.04340900  0.84139800  1.0
  O  O20  1  0.67454900  0.33732800  0.60060800  1.0
  O  O21  1  0.82686300  0.66284700  0.09850300  1.0
  O  O22  1  0.95709600  0.47858800  0.83858100  1.0
  O  O23  1  0.82665100  0.16401600  0.09862400  1.0

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