Mn3Cr2Co3O16

High-Entropy Materials HEA

MP-ID: mp-772635 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Mn3Cr2Co3O16

MP-ID

mp-772635

Elements

Sites

Density

4.7162

g/cm³

Volume

247.03

Å³

Cell a

5.6847

Cell b

5.7111

Cell c

8.8009

α Angle

90.00

β Angle

90.70

γ Angle

120.16

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
20.18	4.4000	100.0	(0,0,2)
20.56	4.3195	25.2	(0,1,-1)
20.56	4.3195	25.2	(1,-1,-1)
20.57	4.3169	27.0	(1,0,-1)
20.69	4.2936	21.9	(1,-1,1)
20.69	4.2933	21.9	(0,1,1)
20.83	4.2654	19.7	(1,0,1)
27.01	3.3014	7.6	(1,0,-2)
27.05	3.2967	7.1	(0,1,-2)
27.05	3.2967	7.1	(1,-1,-2)
27.24	3.2737	8.0	(1,-1,2)
27.24	3.2735	8.0	(0,1,2)
27.40	3.2555	8.7	(1,0,2)
35.42	2.5346	6.2	(1,0,-3)
35.48	2.5298	6.4	(0,1,-3)
35.48	2.5298	6.4	(1,-1,-3)
35.71	2.5142	6.2	(1,-1,3)
35.71	2.5141	6.2	(0,1,3)
35.87	2.5034	6.0	(1,0,3)
36.39	2.4691	7.5	(2,-2,0)
36.39	2.4690	7.5	(0,2,0)
36.57	2.4574	7.1	(2,0,0)
37.46	2.4007	10.8	(2,-1,-2)
37.46	2.4007	10.8	(1,1,-2)

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Energy Properties

Formation Energy/atom

-1.46492

eV/atom

Energy/atom

-7.60491

eV/atom

Energy above Hull

0.1353

eV/atom

Uncorrected Energy

-6.5671

eV/atom

Volume/atom

10.29

Å³

c/a Ratio

1.5482

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.1891

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.081730

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

10.8850

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.162%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8239

smaller = more stable mixing

VEC

5.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.479

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7194

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabzguy aaadrsck aaadxegl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772635

Reference Citation

The crystal structure and related material properties of Mn3Cr2Co3O16 were obtained from the Materials Project database (MP-ID: mp-772635, 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

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Raw CIF Data

# generated using pymatgen
data_Mn3Cr2Co3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68466924
_cell_length_b   5.71105769
_cell_length_c   8.80085269
_cell_angle_alpha   90.00288168
_cell_angle_beta   90.69609843
_cell_angle_gamma   120.15681128
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Cr2Co3O16
_chemical_formula_sum   'Mn3 Cr2 Co3 O16'
_cell_volume   247.02770490
_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  0.66420200  0.83211300  0.21210900  1.0
  Mn  Mn1  1  0.83350200  0.66415600  0.71221800  1.0
  Mn  Mn2  1  0.83350600  0.16936100  0.71221800  1.0
  Cr  Cr3  1  0.33491600  0.66745700  0.48776900  1.0
  Cr  Cr4  1  0.66467800  0.33236000  0.99024600  1.0
  Co  Co5  1  0.16793400  0.83230900  0.20899000  1.0
  Co  Co6  1  0.16791100  0.33562800  0.20897200  1.0
  Co  Co7  1  0.33408500  0.16704700  0.70777200  1.0
  O  O8  1  0.17054700  0.83891500  0.60334300  1.0
  O  O9  1  0.04541600  0.52271200  0.33105400  1.0
  O  O10  1  0.32842800  0.66423200  0.10034300  1.0
  O  O11  1  0.00676800  0.00339700  0.31644600  1.0
  O  O12  1  0.00399000  0.00201800  0.81862900  1.0
  O  O13  1  0.17055800  0.33164000  0.60334700  1.0
  O  O14  1  0.47426400  0.95900800  0.33743500  1.0
  O  O15  1  0.47423800  0.51526500  0.33742300  1.0
  O  O16  1  0.33052500  0.16527000  0.10672300  1.0
  O  O17  1  0.66225900  0.83112400  0.59946100  1.0
  O  O18  1  0.51534200  0.47272400  0.83666900  1.0
  O  O19  1  0.51532600  0.04262900  0.83666000  1.0
  O  O20  1  0.66570000  0.33283900  0.59972700  1.0
  O  O21  1  0.83710100  0.66636400  0.10349800  1.0
  O  O22  1  0.96170800  0.48088200  0.84117400  1.0
  O  O23  1  0.83709600  0.17075300  0.10349300  1.0

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