Mn2CuO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-685330 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Mn2CuO4

MP-ID

mp-685330

Elements

Sites

Density

5.0325

g/cm³

Volume

470.04

Å³

Cell a

6.0591

Cell b

6.0591

Cell c

14.7841

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

Bravais Lattice

Trigonal P

Stability

Packing Fraction

0.7400

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
17.94	4.9451	18.0	(1,0,-1,1)
18.00	4.9280	4.9	(0,0,0,3)
20.76	4.2788	1.1	(1,0,-1,2)
29.48	3.0295	53.2	(2,-1,-1,0)
29.56	3.0217	40.9	(1,0,-1,4)
34.73	2.5833	61.5	(2,0,-2,1)
34.76	2.5809	50.0	(1,1,-2,3)
34.76	2.5809	100.0	(2,-1,-1,3)
34.83	2.5760	71.6	(1,0,-1,5)
36.33	2.4725	17.7	(2,0,-2,2)
36.46	2.4640	5.0	(0,0,0,6)
42.24	2.1394	32.1	(2,0,-2,4)
42.24	2.1394	16.0	(2,-2,0,4)
52.30	1.7491	6.2	(3,0,-3,0)
52.30	1.7491	3.1	(3,-3,0,0)
52.35	1.7476	8.7	(3,-1,-2,4)
52.35	1.7476	4.4	(3,-2,-1,4)
52.50	1.7431	10.0	(1,0,-1,8)
55.77	1.6484	24.1	(3,0,-3,3)
55.77	1.6484	12.0	(3,-3,0,3)
55.82	1.6471	15.1	(2,1,-3,5)
55.82	1.6471	30.1	(3,-1,-2,5)
55.89	1.6452	20.2	(2,0,-2,7)
55.98	1.6427	3.0	(0,0,0,9)

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Energy Properties

Formation Energy/atom

-1.64378

eV/atom

Energy/atom

-7.67450

eV/atom

Energy above Hull

0.0641

eV/atom

Uncorrected Energy

-6.8054

eV/atom

Volume/atom

11.19

Å³

c/a Ratio

2.4400

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

46.6999

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.099350

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

8.0218

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.502%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8842

smaller = more stable mixing

VEC

5.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.653

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

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 · 0.571

Related Tasks

Related computation task IDs (1)

aaaczbbu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-685330

Reference Citation

The crystal structure and related material properties of Mn2CuO4 were obtained from the Materials Project database (MP-ID: mp-685330, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Mn2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05905117
_cell_length_b   6.05905117
_cell_length_c   14.78408500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999097
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2CuO4
_chemical_formula_sum   'Mn12 Cu6 O24'
_cell_volume   470.03950791
_cell_formula_units_Z   6
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  0.00000000  0.00000000  0.00229400  1.0
  Mn  Mn1  1  0.16769400  0.83230600  0.79159500  1.0
  Mn  Mn2  1  0.66461200  0.83230600  0.79159500  1.0
  Mn  Mn3  1  0.66666700  0.33333300  0.66946500  1.0
  Mn  Mn4  1  0.16769400  0.33538800  0.79159500  1.0
  Mn  Mn5  1  0.83463400  0.16536600  0.45790100  1.0
  Mn  Mn6  1  0.33073100  0.16536600  0.45790100  1.0
  Mn  Mn7  1  0.83463400  0.66926900  0.45790100  1.0
  Mn  Mn8  1  0.49972900  0.50027100  0.12616400  1.0
  Mn  Mn9  1  0.00054100  0.50027100  0.12616400  1.0
  Mn  Mn10  1  0.66666700  0.33333300  0.29268800  1.0
  Mn  Mn11  1  0.49972900  0.99945900  0.12616400  1.0
  Cu  Cu12  1  0.66666700  0.33333300  0.91548500  1.0
  Cu  Cu13  1  0.33333300  0.66666700  0.58038300  1.0
  Cu  Cu14  1  0.33333300  0.66666700  0.95810100  1.0
  Cu  Cu15  1  0.00000000  0.00000000  0.24976100  1.0
  Cu  Cu16  1  0.00000000  0.00000000  0.62367900  1.0
  Cu  Cu17  1  0.33333300  0.66666700  0.33359200  1.0
  O  O18  1  0.48547700  0.97095400  0.86597900  1.0
  O  O19  1  0.02904600  0.51452300  0.86597900  1.0
  O  O20  1  0.33333300  0.66666700  0.71404100  1.0
  O  O21  1  0.15280100  0.30560200  0.53240800  1.0
  O  O22  1  0.84935100  0.15064900  0.71704900  1.0
  O  O23  1  0.48547700  0.51452300  0.86597900  1.0
  O  O24  1  0.00000000  0.00000000  0.86601000  1.0
  O  O25  1  0.69439800  0.84719900  0.53240800  1.0
  O  O26  1  0.30129700  0.15064900  0.71704900  1.0
  O  O27  1  0.00000000  0.00000000  0.38319500  1.0
  O  O28  1  0.81718300  0.63436700  0.20314900  1.0
  O  O29  1  0.51563700  0.48436300  0.38025900  1.0
  O  O30  1  0.84935100  0.69870300  0.71704900  1.0
  O  O31  1  0.15280100  0.84719900  0.53240800  1.0
  O  O32  1  0.66666700  0.33333300  0.53055100  1.0
  O  O33  1  0.36563300  0.18281700  0.20314900  1.0
  O  O34  1  0.96872500  0.48436300  0.38025900  1.0
  O  O35  1  0.66666700  0.33333300  0.04960400  1.0
  O  O36  1  0.81718300  0.18281700  0.20314900  1.0
  O  O37  1  0.51563700  0.03127500  0.38025900  1.0
  O  O38  1  0.18180700  0.81819300  0.05201000  1.0
  O  O39  1  0.33333300  0.66666700  0.20161300  1.0
  O  O40  1  0.63638500  0.81819300  0.05201000  1.0
  O  O41  1  0.18180700  0.36361500  0.05201000  1.0

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