V3Cu2Te(PO4)6

High-Entropy Materials HEA

MP-ID: mp-760018 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

V3Cu2Te(PO4)6

MP-ID

mp-760018

Elements

Sites

Density

3.4593

g/cm³

Volume

469.15

Å³

Cell a

8.7320

Cell b

8.7320

Cell c

8.7320

α Angle

59.85

β Angle

59.85

γ Angle

59.85

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
12.40	7.1378	2.2	(1,1,1)
12.44	7.1159	7.9	(1,0,0)
14.36	6.1673	7.3	(1,1,0)
20.34	4.3660	15.2	(2,1,1)
20.39	4.3559	100.0	(1,0,-1)
23.89	3.7245	3.7	(2,2,1)
23.93	3.7182	86.6	(2,1,0)
23.95	3.7151	3.4	(1,1,-1)
24.95	3.5689	1.1	(2,2,2)
25.03	3.5580	16.6	(2,0,0)
28.96	3.0836	12.4	(2,2,0)
31.56	2.8349	1.0	(3,2,2)
31.61	2.8308	1.1	(3,1,1)
31.65	2.8267	15.0	(2,0,-1)
32.43	2.7606	77.9	(3,2,1)
32.49	2.7556	7.9	(2,1,-1)
35.59	2.5226	5.4	(3,3,2)
35.67	2.5168	3.6	(3,1,0)
35.70	2.5149	41.2	(2,-1,-1)
37.87	2.3760	1.0	(3,3,1)
37.91	2.3736	3.4	(3,2,0)
37.93	2.3720	2.0	(3,0,0)
41.36	2.1830	11.3	(4,2,2)
41.46	2.1780	2.5	(2,0,-2)

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Energy Properties

Formation Energy/atom

-2.30881

eV/atom

Energy/atom

-7.58207

eV/atom

Energy above Hull

0.0681

eV/atom

Uncorrected Energy

-6.9824

eV/atom

Volume/atom

13.03

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0119

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.006420

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

2.4222

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.006%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6948

smaller = more stable mixing

VEC

4.639

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.305

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaczfou

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760018

Reference Citation

The crystal structure and related material properties of V3Cu2Te(PO4)6 were obtained from the Materials Project database (MP-ID: mp-760018, 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_V3Cu2Te(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.73196705
_cell_length_b   8.73196705
_cell_length_c   8.73196736
_cell_angle_alpha   59.84747641
_cell_angle_beta   59.84747641
_cell_angle_gamma   59.84747109
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3Cu2Te(PO4)6
_chemical_formula_sum   'V3 Cu2 Te1 P6 O24'
_cell_volume   469.15396660
_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  0.35622900  0.35622900  0.35622900  1.0
  V  V1  1  0.14264900  0.14264900  0.14264900  1.0
  V  V2  1  0.64237000  0.64237000  0.64237000  1.0
  Cu  Cu3  1  0.00258600  0.00258600  0.00258600  1.0
  Cu  Cu4  1  0.49947200  0.49947200  0.49947200  1.0
  Te  Te5  1  0.85602100  0.85602100  0.85602100  1.0
  P  P6  1  0.04545000  0.44739800  0.74848900  1.0
  P  P7  1  0.44739800  0.74848900  0.04545000  1.0
  P  P8  1  0.74848900  0.04545000  0.44739800  1.0
  P  P9  1  0.25965100  0.96055500  0.53321500  1.0
  P  P10  1  0.53321500  0.25965100  0.96055500  1.0
  P  P11  1  0.96055500  0.53321500  0.25965100  1.0
  O  O12  1  0.49473100  0.70015500  0.87696300  1.0
  O  O13  1  0.70015500  0.87696300  0.49473100  1.0
  O  O14  1  0.87696300  0.49473100  0.70015500  1.0
  O  O15  1  0.06169400  0.26004500  0.91687700  1.0
  O  O16  1  0.02577900  0.60304000  0.80000100  1.0
  O  O17  1  0.23499900  0.42664600  0.58301800  1.0
  O  O18  1  0.26004500  0.91687700  0.06169400  1.0
  O  O19  1  0.42664600  0.58301800  0.23499900  1.0
  O  O20  1  0.19753400  0.99540400  0.37890300  1.0
  O  O21  1  0.58301800  0.23499900  0.42664600  1.0
  O  O22  1  0.09719200  0.95074500  0.72733300  1.0
  O  O23  1  0.37890300  0.19753400  0.99540400  1.0
  O  O24  1  0.60304000  0.80000100  0.02577900  1.0
  O  O25  1  0.91687700  0.06169400  0.26004500  1.0
  O  O26  1  0.42317800  0.76833800  0.55319100  1.0
  O  O27  1  0.80000100  0.02577900  0.60304000  1.0
  O  O28  1  0.55319100  0.42317800  0.76833800  1.0
  O  O29  1  0.72733300  0.09719200  0.95074500  1.0
  O  O30  1  0.76833800  0.55319100  0.42317800  1.0
  O  O31  1  0.99540400  0.37890300  0.19753400  1.0
  O  O32  1  0.95074500  0.72733300  0.09719200  1.0
  O  O33  1  0.11819400  0.49134700  0.32061700  1.0
  O  O34  1  0.32061700  0.11819400  0.49134700  1.0
  O  O35  1  0.49134700  0.32061700  0.11819400  1.0

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