VFe3Cu2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-758420 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

VFe3Cu2(PO4)6

MP-ID

mp-758420

Elements

Sites

Density

3.4029

g/cm³

Volume

446.70

Å³

Cell a

8.5571

Cell b

8.5571

Cell c

8.5571

α Angle

60.36

β Angle

60.36

γ Angle

60.36

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
14.60	6.0672	3.1	(1,1,0)
20.65	4.3020	98.6	(1,0,-1)
20.76	4.2784	6.9	(2,1,1)
24.32	3.6605	100.0	(2,1,0)
25.38	3.5093	13.3	(2,0,0)
25.38	3.5093	6.6	(0,0,2)
29.44	3.0336	8.0	(2,2,0)
32.07	2.7911	15.8	(2,0,-1)
32.94	2.7193	8.2	(2,1,-1)
33.09	2.7074	81.4	(3,2,1)
36.17	2.4838	41.6	(2,-1,-1)
36.44	2.4657	2.7	(3,3,2)
38.54	2.3357	1.0	(3,2,0)
42.00	2.1510	2.2	(2,0,-2)
42.25	2.1392	10.5	(4,2,2)
44.06	2.0553	1.8	(3,1,-1)
44.21	2.0488	1.1	(4,2,1)
44.32	2.0437	4.8	(4,3,2)
44.82	2.0224	3.0	(4,1,1)
44.82	2.0224	5.1	(3,3,0)
47.47	1.9155	34.5	(4,3,1)
49.18	1.8526	4.0	(4,1,0)
49.72	1.8339	1.2	(2,2,-2)
49.82	1.8302	20.1	(4,2,0)

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Energy Properties

Formation Energy/atom

-2.23036

eV/atom

Energy/atom

-7.61748

eV/atom

Energy above Hull

0.0584

eV/atom

Uncorrected Energy

-6.9243

eV/atom

Volume/atom

12.41

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.0001

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.029100

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

1.1701

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.545%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6858

smaller = more stable mixing

VEC

4.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.771

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtofv aaadzkub

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758420

Reference Citation

The crystal structure and related material properties of VFe3Cu2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-758420, 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_VFe3Cu2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.55712052
_cell_length_b   8.55712052
_cell_length_c   8.55712011
_cell_angle_alpha   60.36236247
_cell_angle_beta   60.36236247
_cell_angle_gamma   60.36236307
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VFe3Cu2(PO4)6
_chemical_formula_sum   'V1 Fe3 Cu2 P6 O24'
_cell_volume   446.69716174
_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  0.14342200  0.14342200  0.14342200  1.0
  Fe  Fe1  1  0.64396700  0.64396700  0.64396700  1.0
  Fe  Fe2  1  0.85554700  0.85554700  0.85554700  1.0
  Fe  Fe3  1  0.35633800  0.35633800  0.35633800  1.0
  Cu  Cu4  1  0.99761900  0.99761900  0.99761900  1.0
  Cu  Cu5  1  0.49884700  0.49884700  0.49884700  1.0
  P  P6  1  0.95669100  0.25112800  0.54301500  1.0
  P  P7  1  0.54301500  0.95669100  0.25112800  1.0
  P  P8  1  0.25112800  0.54301500  0.95669100  1.0
  P  P9  1  0.75058900  0.45749000  0.04515300  1.0
  P  P10  1  0.45749000  0.04515300  0.75058900  1.0
  P  P11  1  0.04515300  0.75058900  0.45749000  1.0
  O  O12  1  0.50290500  0.11341300  0.31361200  1.0
  O  O13  1  0.31361100  0.50290500  0.11341300  1.0
  O  O14  1  0.11341300  0.31361100  0.50290500  1.0
  O  O15  1  0.94291500  0.08589700  0.73380400  1.0
  O  O16  1  0.00938600  0.18741800  0.37303500  1.0
  O  O17  1  0.76243900  0.41326100  0.54652800  1.0
  O  O18  1  0.73380400  0.94291500  0.08589700  1.0
  O  O19  1  0.54652800  0.76243900  0.41326100  1.0
  O  O20  1  0.81321700  0.61389300  0.00692400  1.0
  O  O21  1  0.41326100  0.54652800  0.76243900  1.0
  O  O22  1  0.91992400  0.25995300  0.06433700  1.0
  O  O23  1  0.61389300  0.00692400  0.81321700  1.0
  O  O24  1  0.37303500  0.00938600  0.18741800  1.0
  O  O25  1  0.08589700  0.73380400  0.94291500  1.0
  O  O26  1  0.58982500  0.43740300  0.24157900  1.0
  O  O27  1  0.18741800  0.37303500  0.00938600  1.0
  O  O28  1  0.43740300  0.24157900  0.58982500  1.0
  O  O29  1  0.25995300  0.06433700  0.91992400  1.0
  O  O30  1  0.24157900  0.58982500  0.43740300  1.0
  O  O31  1  0.00692400  0.81321700  0.61389300  1.0
  O  O32  1  0.06433700  0.91992400  0.25995300  1.0
  O  O33  1  0.88486300  0.69672500  0.48695200  1.0
  O  O34  1  0.69672500  0.48695200  0.88486300  1.0
  O  O35  1  0.48695200  0.88486300  0.69672500  1.0

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