Mn5CuO12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-756191 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Mn5CuO12

MP-ID

mp-756191

Elements

Sites

Density

4.0801

g/cm³

Volume

215.79

Å³

Cell a

5.0690

Cell b

5.0813

Cell c

9.6663

α Angle

90.07

β Angle

90.14

γ Angle

60.08

Space Group

C2/m

Point Group

2/m

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
18.36	4.8331	100.0	(0,0,2)
35.42	2.5345	6.5	(2,1,0)
36.56	2.4579	13.9	(1,2,-1)
36.58	2.4565	13.8	(1,2,1)
36.68	2.4501	1.2	(2,1,1)
37.21	2.4166	3.3	(0,0,4)
40.07	2.2500	4.4	(1,2,-2)
40.12	2.2477	3.1	(1,-1,2)
40.13	2.2469	7.4	(2,1,-2)
40.22	2.2423	7.3	(2,1,2)
45.43	1.9963	14.1	(1,2,-3)
45.49	1.9939	14.0	(1,-1,3)
45.59	1.9897	1.4	(2,1,3)
52.24	1.7511	5.6	(2,1,-4)
52.38	1.7468	5.5	(2,1,4)
57.18	1.6110	1.0	(0,0,6)
60.10	1.5394	7.4	(1,2,-5)
60.18	1.5376	7.4	(1,-1,5)
63.35	1.4680	4.4	(0,3,0)
64.32	1.4484	3.7	(3,3,-1)
64.32	1.4484	3.7	(3,0,-1)
64.36	1.4475	7.4	(3,3,1)
66.57	1.4047	4.5	(0,3,2)
69.00	1.3611	2.2	(2,1,-6)

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Energy Properties

Formation Energy/atom

-1.55757

eV/atom

Energy/atom

-7.62895

eV/atom

Energy above Hull

0.0795

eV/atom

Uncorrected Energy

-6.7076

eV/atom

Volume/atom

11.99

Å³

c/a Ratio

1.9069

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.074150

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

0.7867

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.5406

J/mol·K

Ω Parameter

14.1433

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.432%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8667

smaller = more stable mixing

VEC

5.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.247

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7161

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.600

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (2)

aaabzhmk aaadxtju

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756191

Reference Citation

The crystal structure and related material properties of Mn5CuO12 were obtained from the Materials Project database (MP-ID: mp-756191, 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_Mn5CuO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06899170
_cell_length_b   5.08133009
_cell_length_c   9.66626272
_cell_angle_alpha   90.07043847
_cell_angle_beta   90.14121659
_cell_angle_gamma   60.08028958
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn5CuO12
_chemical_formula_sum   'Mn5 Cu1 O12'
_cell_volume   215.79316957
_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  0.16660100  0.66679800  0.50000000  1.0
  Mn  Mn1  1  0.66693200  0.66613700  0.00000000  1.0
  Mn  Mn2  1  0.33306800  0.33386300  0.00000000  1.0
  Mn  Mn3  1  0.83339900  0.33320200  0.50000000  1.0
  Mn  Mn4  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu5  1  0.00000000  0.00000000  0.00000000  1.0
  O  O6  1  0.00041800  0.66301500  0.09990500  1.0
  O  O7  1  0.33656700  0.66301500  0.90009500  1.0
  O  O8  1  0.16644200  0.33337200  0.40069500  1.0
  O  O9  1  0.49981400  0.66662800  0.40069500  1.0
  O  O10  1  0.50018600  0.33337200  0.59930500  1.0
  O  O11  1  0.16701400  0.00000000  0.59920200  1.0
  O  O12  1  0.83355800  0.66662800  0.59930500  1.0
  O  O13  1  0.66343300  0.33698500  0.09990500  1.0
  O  O14  1  0.33357900  0.00000000  0.09875400  1.0
  O  O15  1  0.99958200  0.33698500  0.90009500  1.0
  O  O16  1  0.66642000  0.00000000  0.90124600  1.0
  O  O17  1  0.83298600  0.00000000  0.40079800  1.0

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