Mn3Cr3(CoO8)2

High-Entropy Materials HEA

MP-ID: mp-780886 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Mn3Cr3(CoO8)2

MP-ID

mp-780886

Elements

Sites

Density

4.5275

g/cm³

Volume

254.78

Å³

Cell a

5.8159

Cell b

5.8157

Cell c

8.6984

α Angle

90.00

β Angle

90.57

γ Angle

120.00

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
20.27	4.3805	40.6	(1,0,-1,-1)
20.32	4.3695	39.9	(0,1,-1,-1)
20.32	4.3694	39.9	(1,-1,0,-1)
20.42	4.3489	100.0	(0,0,0,2)
20.43	4.3477	37.4	(0,1,-1,1)
20.43	4.3477	37.4	(1,-1,0,1)
20.48	4.3369	36.8	(1,0,-1,1)
26.93	3.3106	10.1	(1,0,-1,-2)
27.01	3.3011	11.9	(0,1,-1,-2)
27.01	3.3010	11.9	(1,-1,0,-2)
27.17	3.2823	14.4	(1,-1,0,2)
27.17	3.2823	14.4	(0,1,-1,2)
27.25	3.2730	17.5	(1,0,-1,2)
35.55	2.5253	9.9	(1,0,-1,-3)
35.64	2.5190	9.1	(0,1,-1,-3)
35.64	2.5190	9.1	(1,-1,0,-3)
35.65	2.5183	11.2	(0,2,-2,0)
35.65	2.5182	10.8	(2,0,-2,0)
35.65	2.5182	11.2	(2,-2,0,0)
35.83	2.5065	7.9	(1,-1,0,3)
35.83	2.5064	7.9	(0,1,-1,3)
35.92	2.5002	6.7	(1,0,-1,3)
37.02	2.4285	18.4	(1,1,-2,-2)
37.02	2.4285	18.4	(2,-1,-1,-2)

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Energy Properties

Formation Energy/atom

-1.61369

eV/atom

Energy/atom

-7.85867

eV/atom

Energy above Hull

0.1084

eV/atom

Uncorrected Energy

-6.8058

eV/atom

Volume/atom

10.62

Å³

c/a Ratio

1.4956

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.9253

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.062510

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

14.2882

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.318%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8359

smaller = more stable mixing

VEC

5.042

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.375

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7194

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzmkd aaaebyfh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780886

Reference Citation

The crystal structure and related material properties of Mn3Cr3(CoO8)2 were obtained from the Materials Project database (MP-ID: mp-780886, 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_Mn3Cr3(CoO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81586818
_cell_length_b   5.81567794
_cell_length_c   8.69840095
_cell_angle_alpha   90.00057066
_cell_angle_beta   90.57242581
_cell_angle_gamma   119.99774636
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Cr3(CoO8)2
_chemical_formula_sum   'Mn3 Cr3 Co2 O16'
_cell_volume   254.78032731
_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  0.65879400  0.82941000  0.21133400  1.0
  Mn  Mn1  1  0.82807800  0.66189200  0.71255800  1.0
  Mn  Mn2  1  0.82807500  0.16623100  0.71254700  1.0
  Cr  Cr3  1  0.16256400  0.83287600  0.20047900  1.0
  Cr  Cr4  1  0.16261700  0.32968100  0.20047100  1.0
  Cr  Cr5  1  0.32425200  0.16214400  0.70111400  1.0
  Co  Co6  1  0.33810000  0.66905400  0.48310900  1.0
  Co  Co7  1  0.66759500  0.33380600  0.98246800  1.0
  O  O8  1  0.17301500  0.83226500  0.60615200  1.0
  O  O9  1  0.05962400  0.52980400  0.33979400  1.0
  O  O10  1  0.33989600  0.66993700  0.09289200  1.0
  O  O11  1  0.99476900  0.99738800  0.31406500  1.0
  O  O12  1  0.99210500  0.99608900  0.81870600  1.0
  O  O13  1  0.17301200  0.34076600  0.60614600  1.0
  O  O14  1  0.47626900  0.95253300  0.34230400  1.0
  O  O15  1  0.47629100  0.52375900  0.34230100  1.0
  O  O16  1  0.34842900  0.17419700  0.10651800  1.0
  O  O17  1  0.65956900  0.82980200  0.60217100  1.0
  O  O18  1  0.52316600  0.47383900  0.84408300  1.0
  O  O19  1  0.52316500  0.04937300  0.84407100  1.0
  O  O20  1  0.67178600  0.33592000  0.59972100  1.0
  O  O21  1  0.83203500  0.65673700  0.10346500  1.0
  O  O22  1  0.95474400  0.47738300  0.84578800  1.0
  O  O23  1  0.83204700  0.17531500  0.10346400  1.0

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