YV4(CuO4)3

High-Entropy Materials HEA

MP-ID: mp-1045778 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

YV4(CuO4)3

MP-ID

mp-1045778

Elements

Sites

Density

5.5062

g/cm³

Volume

203.65

Å³

Cell a

6.4176

Cell b

6.4144

Cell c

6.4306

α Angle

109.53

β Angle

109.48

γ Angle

109.45

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
16.90	5.2467	2.1	(0,0,1)
16.90	5.2459	2.1	(0,1,-1)
16.90	5.2455	2.2	(1,0,-1)
16.92	5.2388	1.5	(1,0,0)
16.93	5.2379	1.5	(1,-1,0)
16.94	5.2346	1.5	(0,1,0)
24.00	3.7085	5.2	(1,-1,1)
24.02	3.7053	5.1	(1,-1,-1)
24.02	3.7053	5.3	(1,1,-1)
34.18	2.6234	98.9	(0,0,2)
34.19	2.6229	98.5	(0,2,-2)
34.19	2.6228	100.0	(2,0,-2)
34.23	2.6194	98.7	(2,0,0)
34.24	2.6190	97.8	(2,-2,0)
34.26	2.6173	96.8	(0,2,0)
38.36	2.3464	5.8	(1,-1,2)
38.39	2.3449	5.9	(2,-1,-2)
38.39	2.3446	5.6	(1,2,-2)
38.40	2.3441	4.9	(2,-2,1)
38.43	2.3427	5.2	(2,1,-1)
38.44	2.3419	4.8	(1,-2,-1)
42.16	2.1435	9.9	(1,1,-3)
42.25	2.1392	10.5	(3,-1,-1)
42.26	2.1386	10.6	(1,1,1)

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Energy Properties

Formation Energy/atom

-2.20164

eV/atom

Energy/atom

-7.92754

eV/atom

Energy above Hull

0.0797

eV/atom

Uncorrected Energy

-7.1753

eV/atom

Volume/atom

10.18

Å³

c/a Ratio

1.0020

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9982

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.009810

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

17.5619

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.233%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8728

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.384

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachnbj aaadxqyw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045778

Reference Citation

The crystal structure and related material properties of YV4(CuO4)3 were obtained from the Materials Project database (MP-ID: mp-1045778, 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_YV4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41755079
_cell_length_b   6.41438452
_cell_length_c   6.43057425
_cell_angle_alpha   109.53117704
_cell_angle_beta   109.48130358
_cell_angle_gamma   109.44908154
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YV4(CuO4)3
_chemical_formula_sum   'Y1 V4 Cu3 O12'
_cell_volume   203.65496435
_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
  Y  Y0  1  0.99999900  0.99999900  0.99999500  1.0
  V  V1  1  0.49999700  0.99999900  0.00000000  1.0
  V  V2  1  0.99999300  0.00000200  0.50000300  1.0
  V  V3  1  0.99999900  0.49999900  0.99999700  1.0
  V  V4  1  0.50000400  0.50000200  0.50000300  1.0
  Cu  Cu5  1  0.49999800  0.99999900  0.50000100  1.0
  Cu  Cu6  1  0.50000200  0.50000000  0.99999900  1.0
  Cu  Cu7  1  0.00000100  0.50000100  0.50000000  1.0
  O  O8  1  0.82413600  0.29689100  0.12424700  1.0
  O  O9  1  0.17586700  0.70311300  0.87575800  1.0
  O  O10  1  0.82096800  0.70067200  0.52778900  1.0
  O  O11  1  0.29753100  0.47322100  0.17463400  1.0
  O  O12  1  0.47292500  0.17755700  0.30135700  1.0
  O  O13  1  0.12081300  0.81704400  0.28959700  1.0
  O  O14  1  0.69518600  0.87849500  0.16925500  1.0
  O  O15  1  0.52707200  0.82243900  0.69864400  1.0
  O  O16  1  0.17903400  0.29933100  0.47221000  1.0
  O  O17  1  0.70247200  0.52678200  0.82536500  1.0
  O  O18  1  0.87919000  0.18295100  0.71040100  1.0
  O  O19  1  0.30481500  0.12150500  0.83074200  1.0

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