V3Cu2Sb(PO4)6

High-Entropy Materials HEA

MP-ID: mp-759729 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

V3Cu2Sb(PO4)6

MP-ID

mp-759729

Elements

Sites

Density

3.5115

g/cm³

Volume

459.41

Å³

Cell a

8.6903

Cell b

8.6903

Cell c

8.6903

α Angle

59.56

β Angle

59.56

γ Angle

59.56

Space Group

Point Group

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
12.43	7.1192	3.7	(1,1,1)
12.55	7.0559	10.8	(1,0,0)
14.46	6.1242	8.3	(1,1,0)
20.44	4.3449	15.1	(2,1,1)
20.58	4.3161	100.0	(1,0,-1)
23.99	3.7088	3.7	(2,2,1)
24.11	3.6908	84.9	(2,1,0)
24.17	3.6819	2.8	(1,1,-1)
25.02	3.5596	1.1	(2,2,2)
25.24	3.5280	16.2	(2,0,0)
29.16	3.0621	13.8	(2,2,0)
31.67	2.8249	1.6	(3,2,2)
31.81	2.8129	1.1	(3,1,1)
31.95	2.8011	15.9	(2,0,-1)
32.61	2.7461	49.4	(3,2,1)
32.61	2.7461	24.7	(2,1,3)
32.79	2.7315	9.3	(2,1,-1)
35.71	2.5142	5.7	(3,3,2)
35.96	2.4974	2.8	(3,1,0)
36.04	2.4919	39.0	(2,-1,-1)
38.19	2.3566	1.7	(3,2,0)
38.27	2.3520	1.6	(3,0,0)
41.57	2.1725	7.4	(4,2,2)
41.57	2.1725	3.7	(2,2,4)

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Energy Properties

Formation Energy/atom

-2.37560

eV/atom

Energy/atom

-7.67624

eV/atom

Energy above Hull

0.0340

eV/atom

Uncorrected Energy

-7.0766

eV/atom

Volume/atom

12.76

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.008710

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

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0361

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6144

J/mol·K

Ω Parameter

1.8514

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.298%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6966

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.730

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabvgbj aaadzhhg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759729

Reference Citation

The crystal structure and related material properties of V3Cu2Sb(PO4)6 were obtained from the Materials Project database (MP-ID: mp-759729, 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_V3Cu2Sb(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.69027333
_cell_length_b   8.69027333
_cell_length_c   8.69027276
_cell_angle_alpha   59.55811778
_cell_angle_beta   59.55811778
_cell_angle_gamma   59.55811693
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3Cu2Sb(PO4)6
_chemical_formula_sum   'V3 Cu2 Sb1 P6 O24'
_cell_volume   459.40982419
_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  0.35763300  0.35763300  0.35763300  1.0
  V  V1  1  0.14245600  0.14245600  0.14245600  1.0
  V  V2  1  0.64149700  0.64149700  0.64149700  1.0
  Cu  Cu3  1  0.00405500  0.00405500  0.00405500  1.0
  Cu  Cu4  1  0.49967000  0.49967000  0.49967000  1.0
  Sb  Sb5  1  0.85719300  0.85719300  0.85719300  1.0
  P  P6  1  0.04123800  0.45573000  0.74787100  1.0
  P  P7  1  0.45573000  0.74787100  0.04123800  1.0
  P  P8  1  0.74787100  0.04123800  0.45573000  1.0
  P  P9  1  0.25317300  0.95990400  0.53627600  1.0
  P  P10  1  0.53627600  0.25317300  0.95990400  1.0
  P  P11  1  0.95990400  0.53627600  0.25317300  1.0
  O  O12  1  0.49620900  0.69846600  0.87704800  1.0
  O  O13  1  0.69846600  0.87704800  0.49620900  1.0
  O  O14  1  0.87704800  0.49620900  0.69846600  1.0
  O  O15  1  0.05811100  0.26844400  0.91748300  1.0
  O  O16  1  0.01240200  0.61953700  0.80028300  1.0
  O  O17  1  0.23181500  0.44192200  0.58228200  1.0
  O  O18  1  0.26844400  0.91748300  0.05811100  1.0
  O  O19  1  0.44192200  0.58228200  0.23181500  1.0
  O  O20  1  0.19604100  0.99315100  0.37981100  1.0
  O  O21  1  0.58228200  0.23181500  0.44192200  1.0
  O  O22  1  0.08179000  0.94273800  0.73376000  1.0
  O  O23  1  0.37981100  0.19604100  0.99315100  1.0
  O  O24  1  0.61953700  0.80028300  0.01240200  1.0
  O  O25  1  0.91748300  0.05811100  0.26844400  1.0
  O  O26  1  0.41572100  0.76672900  0.56058700  1.0
  O  O27  1  0.80028300  0.01240200  0.61953700  1.0
  O  O28  1  0.56058700  0.41572100  0.76672900  1.0
  O  O29  1  0.73376000  0.08179000  0.94273800  1.0
  O  O30  1  0.76672900  0.56058700  0.41572100  1.0
  O  O31  1  0.99315100  0.37981100  0.19604100  1.0
  O  O32  1  0.94273800  0.73376000  0.08179000  1.0
  O  O33  1  0.12087800  0.50782100  0.30026100  1.0
  O  O34  1  0.30026100  0.12087800  0.50782100  1.0
  O  O35  1  0.50782100  0.30026100  0.12087800  1.0

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