V3FeCu2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-759517 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

V3FeCu2(PO4)6

MP-ID

mp-759517

Elements

Sites

Density

3.3714

g/cm³

Volume

446.03

Å³

Cell a

8.5638

Cell b

8.5638

Cell c

8.5638

α Angle

60.19

β Angle

60.19

γ Angle

60.19

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
14.61	6.0642	3.7	(1,1,0)
20.68	4.2943	100.0	(1,0,-1)
20.74	4.2819	6.1	(2,1,1)
24.33	3.6578	74.0	(2,1,0)
24.33	3.6578	37.0	(1,0,2)
25.42	3.5046	15.9	(2,0,0)
25.42	3.5046	8.0	(0,0,2)
29.46	3.0321	8.7	(2,2,0)
32.12	2.7863	18.6	(2,0,-1)
32.99	2.7152	11.3	(2,1,-1)
33.07	2.7089	83.3	(3,2,1)
36.23	2.4793	40.9	(2,-1,-1)
36.38	2.4698	3.6	(3,3,2)
42.08	2.1472	1.2	(2,0,-2)
42.21	2.1409	7.4	(4,2,2)
42.21	2.1409	3.7	(2,2,4)
44.13	2.0523	3.4	(3,1,-1)
44.20	2.0489	1.3	(4,2,1)
44.27	2.0462	5.6	(4,3,2)
44.78	2.0240	1.0	(3,0,-1)
44.84	2.0214	1.3	(3,3,0)
44.84	2.0214	6.2	(4,1,1)
47.45	1.9160	12.8	(4,3,1)
47.45	1.9160	25.5	(4,1,3)

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Energy Properties

Formation Energy/atom

-2.38975

eV/atom

Energy/atom

-7.81097

eV/atom

Energy above Hull

0.0175

eV/atom

Uncorrected Energy

-7.1486

eV/atom

Volume/atom

12.39

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.6178

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019320

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

1.7006

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.316%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7054

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.011

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabuaqp aaadzjve

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759517

Reference Citation

The crystal structure and related material properties of V3FeCu2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-759517, 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_V3FeCu2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.56377896
_cell_length_b   8.56377896
_cell_length_c   8.56377819
_cell_angle_alpha   60.19195990
_cell_angle_beta   60.19195990
_cell_angle_gamma   60.19195599
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3FeCu2(PO4)6
_chemical_formula_sum   'V3 Fe1 Cu2 P6 O24'
_cell_volume   446.03100329
_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  0.64289400  0.64289400  0.64289400  1.0
  V  V1  1  0.85774100  0.85774100  0.85774100  1.0
  V  V2  1  0.35732900  0.35732900  0.35732900  1.0
  Fe  Fe3  1  0.14290600  0.14290600  0.14290600  1.0
  Cu  Cu4  1  0.00129600  0.00129600  0.00129600  1.0
  Cu  Cu5  1  0.50041100  0.50041100  0.50041100  1.0
  P  P6  1  0.54036900  0.95900800  0.24980100  1.0
  P  P7  1  0.24980100  0.54036900  0.95900800  1.0
  P  P8  1  0.95900800  0.24980100  0.54036900  1.0
  P  P9  1  0.03995700  0.75011700  0.45882000  1.0
  P  P10  1  0.75011700  0.45882000  0.03995700  1.0
  P  P11  1  0.45882000  0.03995700  0.75011700  1.0
  O  O12  1  0.30500600  0.50454600  0.12334700  1.0
  O  O13  1  0.12334700  0.30500600  0.50454600  1.0
  O  O14  1  0.50454600  0.12334700  0.30500600  1.0
  O  O15  1  0.73541700  0.94252400  0.08292400  1.0
  O  O16  1  0.38090000  0.99042200  0.19650100  1.0
  O  O17  1  0.56165300  0.76549700  0.41763000  1.0
  O  O18  1  0.08292400  0.73541700  0.94252400  1.0
  O  O19  1  0.41763000  0.56165300  0.76549700  1.0
  O  O20  1  0.00420100  0.80556800  0.62277400  1.0
  O  O21  1  0.76549700  0.41763000  0.56165300  1.0
  O  O22  1  0.05344800  0.91327700  0.26677200  1.0
  O  O23  1  0.80556800  0.62277400  0.00420100  1.0
  O  O24  1  0.19650100  0.38090000  0.99042200  1.0
  O  O25  1  0.94252400  0.08292400  0.73541700  1.0
  O  O26  1  0.23332500  0.58158500  0.44452800  1.0
  O  O27  1  0.99042200  0.19650100  0.38090000  1.0
  O  O28  1  0.58158500  0.44452800  0.23332500  1.0
  O  O29  1  0.91327700  0.26677200  0.05344800  1.0
  O  O30  1  0.44452800  0.23332500  0.58158500  1.0
  O  O31  1  0.62277400  0.00420100  0.80556800  1.0
  O  O32  1  0.26677200  0.05344800  0.91327700  1.0
  O  O33  1  0.49990100  0.87766800  0.68993500  1.0
  O  O34  1  0.87766800  0.68993500  0.49990100  1.0
  O  O35  1  0.68993500  0.49990100  0.87766800  1.0

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