Mn2Fe3Co3O16

High-Entropy Materials HEA

MP-ID: mp-772328 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Mn2Fe3Co3O16

MP-ID

mp-772328

Elements

Sites

Density

4.6307

g/cm³

Volume

254.67

Å³

Cell a

5.7708

Cell b

5.7708

Cell c

8.8541

α Angle

88.24

β Angle

88.24

γ Angle

59.80

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
20.07	4.4243	100.0	(0,0,0,2)
20.09	4.4204	29.8	(1,1,-2,1)
20.29	4.3774	55.6	(1,0,-1,1)
20.60	4.3118	49.4	(1,0,-1,-1)
20.71	4.2883	21.6	(1,1,-2,-1)
26.42	3.3731	10.3	(1,1,-2,2)
26.70	3.3389	18.6	(1,0,-1,2)
27.18	3.2808	17.7	(1,0,-1,-2)
27.39	3.2565	9.2	(1,1,-2,-2)
34.76	2.5807	7.3	(1,1,-2,3)
35.07	2.5586	12.5	(1,0,-1,3)
35.64	2.5193	13.4	(1,0,-1,-3)
35.89	2.5019	6.4	(1,1,-2,-3)
35.92	2.4998	7.7	(2,2,-4,0)
36.02	2.4933	17.4	(2,0,-2,0)
36.67	2.4506	23.6	(2,1,-3,2)
37.02	2.4283	15.8	(2,2,-4,1)
37.29	2.4116	22.6	(1,-1,0,2)
37.30	2.4110	27.3	(2,0,-2,1)
37.65	2.3889	26.5	(2,0,-2,-1)
37.74	2.3837	13.2	(2,2,-4,-1)
37.75	2.3829	23.2	(2,1,-3,-2)
40.79	2.2121	8.5	(0,0,0,4)
40.83	2.2102	11.2	(2,2,-4,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.26823

eV/atom

Energy/atom

-7.28080

eV/atom

Energy above Hull

0.1230

eV/atom

Uncorrected Energy

-6.1971

eV/atom

Volume/atom

10.61

Å³

c/a Ratio

1.5343

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.0303

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.082580

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

0.9972

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2911

J/mol·K

Ω Parameter

18.6892

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.894%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7869

smaller = more stable mixing

VEC

5.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.271

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7194

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacxvyx aaadrtkr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772328

Reference Citation

The crystal structure and related material properties of Mn2Fe3Co3O16 were obtained from the Materials Project database (MP-ID: mp-772328, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Mn2Fe3Co3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77081748
_cell_length_b   5.77081748
_cell_length_c   8.85412517
_cell_angle_alpha   88.24081346
_cell_angle_beta   88.24081346
_cell_angle_gamma   59.79581371
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2Fe3Co3O16
_chemical_formula_sum   'Mn2 Fe3 Co3 O16'
_cell_volume   254.67202863
_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  0.66699700  0.66699700  0.51664900  1.0
  Mn  Mn1  1  0.33101700  0.33101700  0.01499300  1.0
  Fe  Fe2  1  0.83468700  0.83468700  0.78958400  1.0
  Fe  Fe3  1  0.16938100  0.66863000  0.29034500  1.0
  Fe  Fe4  1  0.66863000  0.16938100  0.29034500  1.0
  Co  Co5  1  0.33438500  0.83371600  0.79146200  1.0
  Co  Co6  1  0.83371600  0.33438500  0.79146200  1.0
  Co  Co7  1  0.16891000  0.16891000  0.29278300  1.0
  O  O8  1  0.33730600  0.83913000  0.39984700  1.0
  O  O9  1  0.52146300  0.52146300  0.67034200  1.0
  O  O10  1  0.66366900  0.66366900  0.89847500  1.0
  O  O11  1  0.00546100  0.00546100  0.68351400  1.0
  O  O12  1  0.00892400  0.00892400  0.18450200  1.0
  O  O13  1  0.83913000  0.33730600  0.39984700  1.0
  O  O14  1  0.51307500  0.95867600  0.65965800  1.0
  O  O15  1  0.95867600  0.51307500  0.65965800  1.0
  O  O16  1  0.16314800  0.16314800  0.89004100  1.0
  O  O17  1  0.83034300  0.83034300  0.40039100  1.0
  O  O18  1  0.03981500  0.46732700  0.15729200  1.0
  O  O19  1  0.46732700  0.03981500  0.15729200  1.0
  O  O20  1  0.32869900  0.32869900  0.40129000  1.0
  O  O21  1  0.16911800  0.67000300  0.89818800  1.0
  O  O22  1  0.47791600  0.47791600  0.14819500  1.0
  O  O23  1  0.67000300  0.16911800  0.89818800  1.0

Get direct link