Mn2Cr3Co3O16

High-Entropy Materials HEA

MP-ID: mp-757903 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Mn2Cr3Co3O16

MP-ID

mp-757903

Elements

Sites

Density

4.5953

g/cm³

Volume

252.47

Å³

Cell a

5.7345

Cell b

5.7345

Cell c

8.8416

α Angle

89.83

β Angle

89.83

γ Angle

60.27

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
17.89	4.9595	1.3	(1,1,-2,0)
20.09	4.4208	100.0	(0,0,0,2)
20.45	4.3420	56.7	(1,0,-1,1)
20.49	4.3354	53.4	(1,0,-1,-1)
20.50	4.3320	29.7	(1,1,-2,1)
20.56	4.3190	25.2	(1,1,-2,-1)
26.95	3.3088	20.2	(1,0,-1,2)
26.97	3.3058	13.3	(1,1,-2,2)
26.99	3.3030	16.2	(1,0,-1,-2)
27.07	3.2943	7.4	(1,1,-2,-2)
35.36	2.5382	11.6	(1,0,-1,3)
35.37	2.5375	5.1	(1,1,-2,3)
35.42	2.5343	13.9	(1,0,-1,-3)
35.49	2.5297	8.0	(1,1,-2,-3)
36.08	2.4897	17.0	(2,0,-2,0)
36.23	2.4797	7.6	(2,2,-4,0)
37.27	2.4124	24.0	(1,-1,0,2)
37.33	2.4089	23.0	(2,1,-3,2)
37.44	2.4022	26.1	(2,1,-3,-2)
37.51	2.3976	25.4	(2,0,-2,1)
37.55	2.3954	25.7	(2,0,-2,-1)
37.64	2.3898	13.9	(2,2,-4,1)
37.71	2.3854	13.3	(2,2,-4,-1)
40.82	2.2104	7.9	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-1.49335

eV/atom

Energy/atom

-7.65380

eV/atom

Energy above Hull

0.1363

eV/atom

Uncorrected Energy

-6.6022

eV/atom

Volume/atom

10.52

Å³

c/a Ratio

1.5418

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.0142

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.075310

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

11.8780

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.216%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8169

smaller = more stable mixing

VEC

5.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.458

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7194

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtlaq aaadagqz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757903

Reference Citation

The crystal structure and related material properties of Mn2Cr3Co3O16 were obtained from the Materials Project database (MP-ID: mp-757903, 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_Mn2Cr3Co3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73445850
_cell_length_b   5.73445850
_cell_length_c   8.84158748
_cell_angle_alpha   89.82604648
_cell_angle_beta   89.82604648
_cell_angle_gamma   60.26626658
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2Cr3Co3O16
_chemical_formula_sum   'Mn2 Cr3 Co3 O16'
_cell_volume   252.46549827
_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  0.33275400  0.33275400  0.51532400  1.0
  Mn  Mn1  1  0.66579700  0.66579700  0.01978100  1.0
  Cr  Cr2  1  0.67217600  0.17030700  0.79510300  1.0
  Cr  Cr3  1  0.17030700  0.67217600  0.79510300  1.0
  Cr  Cr4  1  0.83786300  0.83786300  0.29792000  1.0
  Co  Co5  1  0.17254300  0.17254300  0.78535000  1.0
  Co  Co6  1  0.83152800  0.34053900  0.28733000  1.0
  Co  Co7  1  0.34053900  0.83152800  0.28733000  1.0
  O  O8  1  0.66237200  0.16891000  0.39530100  1.0
  O  O9  1  0.47627900  0.47627900  0.66026000  1.0
  O  O10  1  0.32753200  0.32753200  0.90297000  1.0
  O  O11  1  0.00842300  0.00842300  0.68213800  1.0
  O  O12  1  0.00766600  0.00766600  0.18287100  1.0
  O  O13  1  0.16891000  0.66237200  0.39530100  1.0
  O  O14  1  0.47686300  0.04183600  0.65826200  1.0
  O  O15  1  0.04183600  0.47686300  0.65826200  1.0
  O  O16  1  0.82724300  0.82724300  0.89175500  1.0
  O  O17  1  0.16274200  0.16274200  0.39460900  1.0
  O  O18  1  0.95877300  0.51855700  0.15979500  1.0
  O  O19  1  0.51855700  0.95877300  0.15979500  1.0
  O  O20  1  0.66135300  0.66135300  0.39905600  1.0
  O  O21  1  0.83102000  0.33582900  0.89591700  1.0
  O  O22  1  0.52027800  0.52027800  0.16313000  1.0
  O  O23  1  0.33582900  0.83102000  0.89591700  1.0

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