MnV4CuO12

High-Entropy Materials HEA

MP-ID: mp-754799 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

MnV4CuO12

MP-ID

mp-754799

Elements

Sites

Density

3.2100

g/cm³

Volume

266.02

Å³

Cell a

6.8297

Cell b

6.8297

Cell c

6.0368

α Angle

76.54

β Angle

76.54

γ Angle

84.29

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
13.35	6.6344	21.9	(1,0,0)
18.13	4.8932	39.0	(1,0,1)
18.45	4.8078	7.8	(1,1,0)
19.37	4.5828	52.4	(1,-1,0)
22.59	3.9357	36.0	(1,0,-1)
24.88	3.5793	18.7	(1,-1,1)
28.01	3.1858	100.0	(2,0,1)
29.00	3.0788	2.8	(2,1,1)
29.52	3.0255	69.5	(2,1,0)
30.71	2.9117	2.4	(2,-1,0)
30.90	2.8935	5.3	(1,1,2)
31.20	2.8666	5.8	(1,0,2)
31.21	2.8657	57.2	(0,0,2)
33.16	2.7018	9.7	(2,-1,1)
34.03	2.6342	30.4	(2,0,-1)
35.90	2.5017	5.5	(2,-1,-1)
36.23	2.4797	4.9	(2,1,2)
36.76	2.4450	11.4	(1,0,-2)
37.00	2.4298	1.6	(1,-1,2)
37.50	2.3982	2.8	(2,1,-1)
39.32	2.2914	2.0	(2,-2,0)
40.41	2.2320	4.1	(3,0,1)
40.72	2.2160	6.7	(2,2,2)
40.91	2.2058	2.3	(3,1,1)

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Energy Properties

Formation Energy/atom

-2.03400

eV/atom

Energy/atom

-8.08802

eV/atom

Energy above Hull

0.1313

eV/atom

Uncorrected Energy

-7.1596

eV/atom

Volume/atom

14.78

Å³

c/a Ratio

0.8839

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.6275

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009880

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

0.9257

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6963

J/mol·K

Ω Parameter

21.2416

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.395%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8407

smaller = more stable mixing

VEC

4.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.247

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhlx aaadadyw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-754799

Reference Citation

The crystal structure and related material properties of MnV4CuO12 were obtained from the Materials Project database (MP-ID: mp-754799, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_MnV4CuO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82970231
_cell_length_b   6.82970231
_cell_length_c   6.03684126
_cell_angle_alpha   76.53578945
_cell_angle_beta   76.53578945
_cell_angle_gamma   84.28900882
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnV4CuO12
_chemical_formula_sum   'Mn1 V4 Cu1 O12'
_cell_volume   266.01599461
_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  0.08437200  0.91562800  0.50000000  1.0
  V  V1  1  0.79096800  0.61166000  0.01538600  1.0
  V  V2  1  0.61007000  0.78589100  0.52054400  1.0
  V  V3  1  0.38834000  0.20903200  0.98461400  1.0
  V  V4  1  0.21410900  0.38993000  0.47945600  1.0
  Cu  Cu5  1  0.91200100  0.08799900  0.00000000  1.0
  O  O6  1  0.95776900  0.80415100  0.90525800  1.0
  O  O7  1  0.90809800  0.37956200  0.03318700  1.0
  O  O8  1  0.79475700  0.95609600  0.42669300  1.0
  O  O9  1  0.63630600  0.64080400  0.80496300  1.0
  O  O10  1  0.62043800  0.09190200  0.96681300  1.0
  O  O11  1  0.64947600  0.63921300  0.29931000  1.0
  O  O12  1  0.35919600  0.36369400  0.19503700  1.0
  O  O13  1  0.37896400  0.90540300  0.53802300  1.0
  O  O14  1  0.36078700  0.35052400  0.70069000  1.0
  O  O15  1  0.19584900  0.04223100  0.09474200  1.0
  O  O16  1  0.09459700  0.62103600  0.46197700  1.0
  O  O17  1  0.04390400  0.20524300  0.57330700  1.0

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