Mn2CuO4
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-698748 · Space group: Cm (#8)
Basic Information
Formula
Mn2CuO4
MP-ID
mp-698748
Elements
3
Sites
84
Density
5.0178
g/cm³
Volume
942.83
ų
Cell a
6.1341
Å
Cell b
6.1341
Å
Cell c
29.5196
Å
α Angle
87.44
°
β Angle
87.44
°
γ Angle
58.21
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.91 | 4.9528 | 29.9 | (1,0,-1,2) |
| 17.92 | 4.9507 | 19.7 | (1,1,-2,-2) |
| 18.05 | 4.9135 | 22.4 | (0,0,0,6) |
| 20.00 | 4.4402 | 5.1 | (1,1,-2,4) |
| 29.16 | 3.0626 | 43.4 | (2,1,-3,0) |
| 29.33 | 3.0449 | 49.2 | (1,0,-1,8) |
| 29.95 | 2.9835 | 31.2 | (1,-1,0,0) |
| 30.14 | 2.9654 | 15.3 | (1,1,-2,-8) |
| 33.73 | 2.6573 | 43.9 | (2,2,-4,2) |
| 33.80 | 2.6518 | 100.0 | (2,1,-3,6) |
| 33.96 | 2.6400 | 38.6 | (1,1,-2,10) |
| 35.12 | 2.5553 | 74.6 | (2,0,-2,-2) |
| 35.19 | 2.5502 | 66.8 | (1,-1,0,6) |
| 35.20 | 2.5494 | 88.2 | (2,1,-3,-6) |
| 35.35 | 2.5391 | 90.9 | (1,0,-1,-10) |
| 36.28 | 2.4764 | 35.3 | (2,0,-2,4) |
| 36.29 | 2.4754 | 10.3 | (2,2,-4,-4) |
| 36.58 | 2.4568 | 9.7 | (0,0,0,12) |
| 40.64 | 2.2201 | 41.5 | (2,2,-4,8) |
| 43.01 | 2.1032 | 69.8 | (2,0,-2,-8) |
| 45.73 | 1.9839 | 4.9 | (3,2,-5,-2) |
| 46.09 | 1.9695 | 4.3 | (1,0,-1,14) |
| 46.12 | 1.9681 | 1.2 | (3,2,-5,4) |
| 46.35 | 1.9587 | 1.9 | (2,1,-3,12) |
Energy Properties
Formation Energy/atom
-1.64141
eV/atom
Energy/atom
-7.67214
eV/atom
Energy above Hull
0.0665
eV/atom
Uncorrected Energy
-6.8030
eV/atom
Volume/atom
11.22
ų
c/a Ratio
-
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
88.0061
μB
Mag. Ordering
FiM
Mag. Sites
50
Magnetization/Volume
0.093340
μB/ų
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
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.518
Family
O-rich Multi-Component
Matrix Element
O · 0.571
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-698748
Reference Citation
The crystal structure and related material properties of Mn2CuO4 were obtained from the Materials Project database (MP-ID: mp-698748, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Mn2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13410916
_cell_length_b 6.13410916
_cell_length_c 29.51957321
_cell_angle_alpha 87.44129941
_cell_angle_beta 87.44129941
_cell_angle_gamma 58.20523142
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2CuO4
_chemical_formula_sum 'Mn24 Cu12 O48'
_cell_volume 942.83162401
_cell_formula_units_Z 12
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 0.00450100 0.00450100 0.00050500 1.0
Mn Mn1 1 0.83238400 0.33515900 0.89570300 1.0
Mn Mn2 1 0.33515900 0.83238400 0.89570300 1.0
Mn Mn3 1 0.66642200 0.66642200 0.97829600 1.0
Mn Mn4 1 0.16851600 0.66796500 0.72960200 1.0
Mn Mn5 1 0.00120200 0.00120200 0.81206900 1.0
Mn Mn6 1 0.99037000 0.99037000 0.62231400 1.0
Mn Mn7 1 0.33909400 0.33909400 0.83478200 1.0
Mn Mn8 1 0.66796500 0.16851600 0.72960200 1.0
Mn Mn9 1 0.49972900 0.99997200 0.56268000 1.0
Mn Mn10 1 0.67722200 0.67722200 0.66996900 1.0
Mn Mn11 1 0.99997200 0.49972900 0.56268000 1.0
Mn Mn12 1 0.32388800 0.32388800 0.45542200 1.0
Mn Mn13 1 0.83332400 0.33333200 0.39584500 1.0
Mn Mn14 1 0.65725600 0.65725600 0.28868200 1.0
Mn Mn15 1 0.33333200 0.83332400 0.39584500 1.0
Mn Mn16 1 0.00937400 0.00937400 0.50303700 1.0
Mn Mn17 1 0.16705000 0.66627300 0.22927200 1.0
Mn Mn18 1 0.34277500 0.34277500 0.33637900 1.0
Mn Mn19 1 0.66627300 0.16705000 0.22927200 1.0
Mn Mn20 1 0.98852200 0.98852200 0.12307900 1.0
Mn Mn21 1 0.49644200 0.99966200 0.06209900 1.0
Mn Mn22 1 0.67609600 0.67609600 0.16911800 1.0
Mn Mn23 1 0.99966200 0.49644200 0.06209900 1.0
Cu Cu24 1 0.32873600 0.32873600 0.95800800 1.0
Cu Cu25 1 0.66276900 0.66276900 0.79099300 1.0
Cu Cu26 1 0.83419600 0.83419600 0.89578800 1.0
Cu Cu27 1 0.16762000 0.16762000 0.72907600 1.0
Cu Cu28 1 0.33424200 0.33424200 0.64635000 1.0
Cu Cu29 1 0.49989200 0.49989200 0.56257900 1.0
Cu Cu30 1 0.66673200 0.66673200 0.47922100 1.0
Cu Cu31 1 0.83337000 0.83337000 0.39584300 1.0
Cu Cu32 1 0.00004900 0.00004900 0.31250400 1.0
Cu Cu33 1 0.16700200 0.16700200 0.22920100 1.0
Cu Cu34 1 0.33304600 0.33304600 0.14549800 1.0
Cu Cu35 1 0.49970100 0.49970100 0.06272900 1.0
O O36 1 0.50900200 0.50900200 0.93570600 1.0
O O37 1 0.65588400 0.65588400 0.85901300 1.0
O O38 1 0.96279800 0.50229800 0.93476300 1.0
O O39 1 0.84459200 0.84459200 0.76885200 1.0
O O40 1 0.16340400 0.70681200 0.85644400 1.0
O O41 1 0.50229800 0.96279800 0.93476300 1.0
O O42 1 0.01112600 0.01112600 0.93172100 1.0
O O43 1 0.70681200 0.16340400 0.85644400 1.0
O O44 1 0.98663500 0.98663500 0.69143300 1.0
O O45 1 0.29440100 0.83907900 0.76817300 1.0
O O46 1 0.83907900 0.29440100 0.76817300 1.0
O O47 1 0.15596300 0.15596300 0.85622300 1.0
O O48 1 0.17067600 0.17067600 0.59821600 1.0
O O49 1 0.49814700 0.04021800 0.69247700 1.0
O O50 1 0.04021800 0.49814700 0.69247700 1.0
O O51 1 0.34773300 0.34773300 0.76629800 1.0
O O52 1 0.31738000 0.31738000 0.52408800 1.0
O O53 1 0.62492000 0.17300800 0.59985600 1.0
O O54 1 0.50432100 0.50432100 0.43157900 1.0
O O55 1 0.17300800 0.62492000 0.59985600 1.0
O O56 1 0.49872700 0.49872700 0.69414600 1.0
O O57 1 0.82697700 0.37467700 0.52546200 1.0
O O58 1 0.37467700 0.82697700 0.52546200 1.0
O O59 1 0.65062500 0.65062500 0.35736000 1.0
O O60 1 0.68243800 0.68243800 0.60120500 1.0
O O61 1 0.95874300 0.50635600 0.43297100 1.0
O O62 1 0.50635600 0.95874300 0.43297100 1.0
O O63 1 0.82896200 0.82896200 0.52700600 1.0
O O64 1 0.83756900 0.83756900 0.26488600 1.0
O O65 1 0.16033700 0.70797400 0.35871300 1.0
O O66 1 0.70797400 0.16033700 0.35871300 1.0
O O67 1 0.01603900 0.01603900 0.43434200 1.0
O O68 1 0.98502600 0.98502600 0.19118000 1.0
O O69 1 0.29217400 0.83962400 0.26639500 1.0
O O70 1 0.83962400 0.29217400 0.26639500 1.0
O O71 1 0.16230900 0.16230900 0.36010100 1.0
O O72 1 0.49420700 0.04153400 0.19180800 1.0
O O73 1 0.16561200 0.16561200 0.09769800 1.0
O O74 1 0.34863300 0.34863300 0.26771900 1.0
O O75 1 0.04153400 0.49420700 0.19180800 1.0
O O76 1 0.31917900 0.31917900 0.02530000 1.0
O O77 1 0.62805000 0.16815100 0.09931500 1.0
O O78 1 0.16815100 0.62805000 0.09931500 1.0
O O79 1 0.49605800 0.49605800 0.19367100 1.0
O O80 1 0.82512600 0.37382300 0.02272500 1.0
O O81 1 0.67920700 0.67920700 0.09995500 1.0
O O82 1 0.37382300 0.82512600 0.02272500 1.0
O O83 1 0.81957700 0.81957700 0.02225500 1.0
