MgV4(CuO4)3

High-Entropy Materials HEA

MP-ID: mp-1043180 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

MgV4(CuO4)3

MP-ID

mp-1043180

Elements

Sites

Density

5.0824

g/cm³

Volume

199.53

Å³

Cell a

6.3744

Cell b

6.3687

Cell c

6.3828

α Angle

109.00

β Angle

109.65

γ Angle

109.73

Space Group

Im-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.6802

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
16.98	5.2216	7.4	(0,0,1)
17.01	5.2136	7.3	(1,0,-1)
17.02	5.2105	7.4	(1,-1,0)
17.03	5.2074	7.3	(0,1,0)
17.08	5.1915	7.1	(1,0,0)
17.08	5.1906	7.1	(0,1,-1)
29.61	3.0174	4.8	(1,0,-2)
29.63	3.0152	4.9	(0,1,1)
29.65	3.0133	4.2	(2,-1,-1)
29.67	3.0108	4.3	(1,-2,0)
29.73	3.0055	4.3	(0,1,-2)
29.73	3.0046	4.3	(1,0,1)
29.76	3.0018	4.4	(1,1,-2)
29.77	3.0016	4.3	(2,-1,0)
29.78	3.0001	4.3	(1,-2,1)
29.78	3.0000	4.1	(2,0,-1)
29.78	2.9998	4.5	(1,1,0)
29.81	2.9973	4.3	(0,2,-1)
34.35	2.6108	100.0	(0,0,2)
34.40	2.6068	96.9	(2,0,-2)
34.42	2.6053	96.3	(2,-2,0)
34.45	2.6037	96.3	(0,2,0)
34.55	2.5958	96.0	(2,0,0)
34.56	2.5953	96.3	(0,2,-2)

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Energy Properties

Formation Energy/atom

-1.98828

eV/atom

Energy/atom

-7.47025

eV/atom

Energy above Hull

0.1219

eV/atom

Uncorrected Energy

-6.7181

eV/atom

Volume/atom

9.98

Å³

c/a Ratio

1.0013

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.015040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

182.8035

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.407%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8652

smaller = more stable mixing

VEC

5.150

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.035

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachjfg aaaeajrx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043180

Reference Citation

The crystal structure and related material properties of MgV4(CuO4)3 were obtained from the Materials Project database (MP-ID: mp-1043180, 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_MgV4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37437654
_cell_length_b   6.36864599
_cell_length_c   6.38275451
_cell_angle_alpha   109.00342318
_cell_angle_beta   109.64950649
_cell_angle_gamma   109.73180308
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgV4(CuO4)3
_chemical_formula_sum   'Mg1 V4 Cu3 O12'
_cell_volume   199.53094910
_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
  Mg  Mg0  1  0.00000700  0.00000500  0.00000700  1.0
  V  V1  1  0.00000600  0.00000700  0.50000100  1.0
  V  V2  1  0.00000100  0.50000300  0.00000300  1.0
  V  V3  1  0.49999000  0.49999400  0.49999200  1.0
  V  V4  1  0.50000100  0.00000300  0.00000500  1.0
  Cu  Cu5  1  0.49999300  0.49999600  0.99999600  1.0
  Cu  Cu6  1  0.00000400  0.49999500  0.49999800  1.0
  Cu  Cu7  1  0.50000000  0.00001800  0.50000900  1.0
  O  O8  1  0.82553900  0.30072500  0.12637900  1.0
  O  O9  1  0.17446600  0.69926900  0.87362200  1.0
  O  O10  1  0.82186100  0.70138900  0.52355800  1.0
  O  O11  1  0.29386200  0.47385600  0.17124300  1.0
  O  O12  1  0.47952200  0.18060600  0.30407400  1.0
  O  O13  1  0.12441800  0.82574200  0.30468200  1.0
  O  O14  1  0.69620800  0.87602700  0.17228200  1.0
  O  O15  1  0.52047700  0.81939700  0.69591900  1.0
  O  O16  1  0.17814800  0.29860400  0.47644500  1.0
  O  O17  1  0.70613400  0.52614300  0.82875600  1.0
  O  O18  1  0.87557900  0.17425900  0.69531600  1.0
  O  O19  1  0.30378300  0.12396400  0.82771600  1.0

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