V4Zn(CuO4)3

High-Entropy Materials HEA

MP-ID: mp-1043184 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

V4Zn(CuO4)3

MP-ID

mp-1043184

Elements

Sites

Density

5.3924

g/cm³

Volume

200.72

Å³

Cell a

6.3882

Cell b

6.4082

Cell c

6.3950

α Angle

109.68

β Angle

109.40

γ Angle

109.65

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
24.10	3.6932	2.7	(1,-1,1)
24.14	3.6863	2.6	(1,-1,-1)
24.15	3.6857	2.7	(1,1,-1)
34.27	2.6168	100.0	(0,2,-2)
34.29	2.6150	99.6	(2,-2,0)
34.38	2.6083	99.0	(2,0,-2)
34.43	2.6045	95.4	(0,2,0)
34.45	2.6032	95.2	(0,0,2)
34.48	2.6009	95.1	(2,0,0)
38.48	2.3396	1.6	(1,-2,2)
38.50	2.3385	4.8	(2,-2,1)
38.54	2.3358	5.1	(1,2,-2)
38.56	2.3350	1.5	(2,-2,-1)
38.60	2.3324	4.9	(2,-1,-2)
38.61	2.3322	3.9	(1,-1,2)
38.61	2.3321	1.5	(2,1,-2)
38.63	2.3310	1.2	(2,-1,1)
38.64	2.3304	3.8	(1,-2,-1)
38.64	2.3301	1.2	(1,2,-1)
38.67	2.3287	1.2	(1,-1,-2)
38.69	2.3273	3.7	(2,1,-1)
42.31	2.1360	9.1	(1,-3,1)
42.40	2.1316	8.8	(1,1,-3)
42.45	2.1294	9.0	(3,-1,-1)

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Energy Properties

Formation Energy/atom

-1.84048

eV/atom

Energy/atom

-7.30390

eV/atom

Energy above Hull

0.1349

eV/atom

Uncorrected Energy

-6.5517

eV/atom

Volume/atom

10.04

Å³

c/a Ratio

1.0011

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0013

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.004990

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

12.3910

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.682%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8399

smaller = more stable mixing

VEC

5.650

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.505

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachjfj aaaealnt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043184

Reference Citation

The crystal structure and related material properties of V4Zn(CuO4)3 were obtained from the Materials Project database (MP-ID: mp-1043184, 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_V4Zn(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38821949
_cell_length_b   6.40820814
_cell_length_c   6.39499814
_cell_angle_alpha   109.68240724
_cell_angle_beta   109.40319423
_cell_angle_gamma   109.65195294
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V4Zn(CuO4)3
_chemical_formula_sum   'V4 Zn1 Cu3 O12'
_cell_volume   200.71712769
_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
  V  V0  1  0.00000100  0.00000400  0.49999900  1.0
  V  V1  1  0.99999600  0.50000200  0.99999800  1.0
  V  V2  1  0.50000100  0.49999700  0.50000000  1.0
  V  V3  1  0.50000100  0.00000200  0.99999900  1.0
  Zn  Zn4  1  0.00000300  0.00000300  0.99999400  1.0
  Cu  Cu5  1  0.49999800  0.49999900  0.99999900  1.0
  Cu  Cu6  1  0.00000100  0.50000100  0.49999900  1.0
  Cu  Cu7  1  0.50000000  0.99999600  0.49999900  1.0
  O  O8  1  0.81348700  0.29400400  0.12244200  1.0
  O  O9  1  0.18651500  0.70599600  0.87755900  1.0
  O  O10  1  0.82229900  0.69879600  0.52218300  1.0
  O  O11  1  0.30276900  0.48029500  0.17729400  1.0
  O  O12  1  0.47753400  0.17676800  0.30310500  1.0
  O  O13  1  0.12133100  0.81335700  0.29481900  1.0
  O  O14  1  0.70498700  0.87827100  0.18635800  1.0
  O  O15  1  0.52246600  0.82322500  0.69689700  1.0
  O  O16  1  0.17770300  0.30120500  0.47781700  1.0
  O  O17  1  0.69722300  0.51970400  0.82271200  1.0
  O  O18  1  0.87867100  0.18664200  0.70518100  1.0
  O  O19  1  0.29501400  0.12173100  0.81364400  1.0

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