V3Fe2Cu(PO4)6

High-Entropy Materials HEA

MP-ID: mp-774830 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

V3Fe2Cu(PO4)6

MP-ID

mp-774830

Elements

Sites

Density

3.3700

g/cm³

Volume

442.43

Å³

Cell a

8.4683

Cell b

8.4683

Cell c

8.4683

α Angle

61.35

β Angle

61.35

γ Angle

61.35

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
14.65	6.0467	2.1	(1,1,0)
20.56	4.3202	82.7	(1,0,-1)
20.99	4.2324	9.4	(2,1,1)
24.37	3.6531	100.0	(2,1,0)
25.34	3.5152	17.3	(2,0,0)
29.55	3.0233	9.1	(2,2,0)
31.94	2.8018	16.5	(2,0,-1)
32.85	2.7266	5.8	(2,1,-1)
33.41	2.6822	67.5	(3,2,1)
36.01	2.4943	37.0	(2,-1,-1)
36.27	2.4770	1.4	(3,1,0)
37.04	2.4274	1.7	(3,3,2)
38.66	2.3291	1.2	(3,2,0)
42.73	2.1162	9.2	(4,2,2)
43.96	2.0599	1.8	(3,1,-1)
44.50	2.0358	1.5	(4,2,1)
44.94	2.0171	4.9	(4,3,2)
44.98	2.0156	5.3	(4,1,1)
47.86	1.9005	31.1	(4,3,1)
49.19	1.8522	3.1	(4,1,0)
49.19	1.8522	1.6	(4,0,1)
49.53	1.8404	1.7	(2,2,-2)
49.93	1.8265	16.7	(4,2,0)
49.93	1.8265	8.4	(4,0,2)

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Energy Properties

Formation Energy/atom

-2.35468

eV/atom

Energy/atom

-7.89732

eV/atom

Energy above Hull

0.1137

eV/atom

Uncorrected Energy

-7.1723

eV/atom

Volume/atom

12.29

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.9536

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.029280

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

1.3649

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.230%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7084

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.586

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabyobi aaabzjut

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774830

Reference Citation

The crystal structure and related material properties of V3Fe2Cu(PO4)6 were obtained from the Materials Project database (MP-ID: mp-774830, 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_V3Fe2Cu(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.46833434
_cell_length_b   8.46833434
_cell_length_c   8.46833470
_cell_angle_alpha   61.34857915
_cell_angle_beta   61.34857915
_cell_angle_gamma   61.34857532
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3Fe2Cu(PO4)6
_chemical_formula_sum   'V3 Fe2 Cu1 P6 O24'
_cell_volume   442.42986178
_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  0.35655500  0.35655500  0.35655500  1.0
  V  V1  1  0.14134500  0.14134500  0.14134500  1.0
  V  V2  1  0.64323000  0.64323000  0.64323000  1.0
  Fe  Fe3  1  0.99677200  0.99677200  0.99677200  1.0
  Fe  Fe4  1  0.49898000  0.49898000  0.49898000  1.0
  Cu  Cu5  1  0.85560700  0.85560700  0.85560700  1.0
  P  P6  1  0.04397000  0.75198000  0.45778700  1.0
  P  P7  1  0.45778700  0.04397000  0.75198000  1.0
  P  P8  1  0.75198000  0.45778700  0.04397000  1.0
  P  P9  1  0.25026700  0.54270900  0.95778400  1.0
  P  P10  1  0.54270900  0.95778400  0.25026700  1.0
  P  P11  1  0.95778400  0.25026700  0.54270900  1.0
  O  O12  1  0.49679500  0.87935200  0.68924800  1.0
  O  O13  1  0.68924800  0.49679500  0.87935200  1.0
  O  O14  1  0.87935200  0.68924800  0.49679500  1.0
  O  O15  1  0.05811300  0.91140600  0.25799100  1.0
  O  O16  1  0.01974500  0.81080700  0.61105600  1.0
  O  O17  1  0.24094200  0.58792100  0.43209500  1.0
  O  O18  1  0.25799100  0.05811300  0.91140600  1.0
  O  O19  1  0.43209500  0.24094200  0.58792100  1.0
  O  O20  1  0.18700100  0.37939100  0.99663500  1.0
  O  O21  1  0.58792100  0.43209500  0.24094200  1.0
  O  O22  1  0.09541100  0.73528000  0.94993500  1.0
  O  O23  1  0.37939100  0.99663500  0.18700100  1.0
  O  O24  1  0.61105600  0.01974500  0.81080700  1.0
  O  O25  1  0.91140600  0.25799100  0.05811300  1.0
  O  O26  1  0.41510500  0.55327300  0.76159200  1.0
  O  O27  1  0.81080700  0.61105600  0.01974500  1.0
  O  O28  1  0.55327300  0.76159200  0.41510500  1.0
  O  O29  1  0.73528000  0.94993500  0.09541100  1.0
  O  O30  1  0.76159200  0.41510500  0.55327300  1.0
  O  O31  1  0.99663500  0.18700100  0.37939100  1.0
  O  O32  1  0.94993500  0.09541100  0.73528000  1.0
  O  O33  1  0.11523200  0.32640400  0.49228500  1.0
  O  O34  1  0.32640400  0.49228500  0.11523200  1.0
  O  O35  1  0.49228500  0.11523200  0.32640400  1.0

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