V3Cr2Fe(PO4)6

High-Entropy Materials HEA

MP-ID: mp-774892 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

V3Cr2Fe(PO4)6

MP-ID

mp-774892

Elements

Sites

Density

3.2792

g/cm³

Volume

446.88

Å³

Cell a

8.5392

Cell b

8.5392

Cell c

8.5392

α Angle

60.66

β Angle

60.66

γ Angle

60.66

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	6.0678	1.1	(1,1,0)
20.60	4.3123	68.5	(1,0,-1)
20.81	4.2692	8.7	(2,1,1)
24.30	3.6624	100.0	(2,1,0)
25.34	3.5151	14.8	(2,0,0)
29.44	3.0339	7.7	(2,2,0)
31.99	2.7975	15.5	(2,0,-1)
32.87	2.7246	4.6	(2,1,-1)
33.15	2.7028	60.7	(3,2,1)
36.08	2.4897	33.1	(2,-1,-1)
36.20	2.4813	1.7	(3,1,0)
38.53	2.3364	1.4	(3,2,0)
42.34	2.1346	7.5	(4,2,2)
43.98	2.0590	2.6	(3,1,-1)
44.24	2.0472	1.4	(4,2,1)
44.46	2.0379	4.3	(4,3,2)
44.81	2.0226	4.4	(4,1,1)
47.53	1.9130	8.8	(4,1,3)
47.53	1.9130	17.6	(4,3,1)
49.13	1.8546	3.0	(4,1,0)
49.13	1.8546	1.5	(1,0,4)
49.60	1.8379	1.3	(2,-2,2)
49.79	1.8312	23.8	(4,2,0)
52.79	1.7343	4.1	(4,4,4)

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Energy Properties

Formation Energy/atom

-2.52516

eV/atom

Energy/atom

-8.25493

eV/atom

Energy above Hull

0.0825

eV/atom

Uncorrected Energy

-7.4815

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

16.9992

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.038040

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

2.4125

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.316%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7271

smaller = more stable mixing

VEC

4.472

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.581

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadrxdl aaadzidg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774892

Reference Citation

The crystal structure and related material properties of V3Cr2Fe(PO4)6 were obtained from the Materials Project database (MP-ID: mp-774892, 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_V3Cr2Fe(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.53919361
_cell_length_b   8.53919361
_cell_length_c   8.53919332
_cell_angle_alpha   60.66307959
_cell_angle_beta   60.66307959
_cell_angle_gamma   60.66308141
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3Cr2Fe(PO4)6
_chemical_formula_sum   'V3 Cr2 Fe1 P6 O24'
_cell_volume   446.87757040
_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  0.35603800  0.35603800  0.35603800  1.0
  V  V1  1  0.14341300  0.14341300  0.14341300  1.0
  V  V2  1  0.64324900  0.64324900  0.64324900  1.0
  Cr  Cr3  1  0.99901200  0.99901200  0.99901200  1.0
  Cr  Cr4  1  0.49980400  0.49980400  0.49980400  1.0
  Fe  Fe5  1  0.85376600  0.85376600  0.85376600  1.0
  P  P6  1  0.75006100  0.04439000  0.45438800  1.0
  P  P7  1  0.04439000  0.45438800  0.75006100  1.0
  P  P8  1  0.45438800  0.75006100  0.04439000  1.0
  P  P9  1  0.54561500  0.25024600  0.95609600  1.0
  P  P10  1  0.95609600  0.54561500  0.25024600  1.0
  P  P11  1  0.25024600  0.95609600  0.54561500  1.0
  O  O12  1  0.88672600  0.49435700  0.68573900  1.0
  O  O13  1  0.49435700  0.68573900  0.88672600  1.0
  O  O14  1  0.68573900  0.88672600  0.49435700  1.0
  O  O15  1  0.90912400  0.06152000  0.25362800  1.0
  O  O16  1  0.81551800  0.00802600  0.60925200  1.0
  O  O17  1  0.58833100  0.24333100  0.43709800  1.0
  O  O18  1  0.06152000  0.25362800  0.90912400  1.0
  O  O19  1  0.24333100  0.43709800  0.58833100  1.0
  O  O20  1  0.38971900  0.18552400  0.99348000  1.0
  O  O21  1  0.43709800  0.58833100  0.24333100  1.0
  O  O22  1  0.74438900  0.08972500  0.94412900  1.0
  O  O23  1  0.99348000  0.38971900  0.18552400  1.0
  O  O24  1  0.00802600  0.60925200  0.81551800  1.0
  O  O25  1  0.25362800  0.90912400  0.06152000  1.0
  O  O26  1  0.56375200  0.41049800  0.75609000  1.0
  O  O27  1  0.60925200  0.81551800  0.00802600  1.0
  O  O28  1  0.75609000  0.56375200  0.41049800  1.0
  O  O29  1  0.94412900  0.74438900  0.08972500  1.0
  O  O30  1  0.41049800  0.75609000  0.56375200  1.0
  O  O31  1  0.18552400  0.99348000  0.38971900  1.0
  O  O32  1  0.08972500  0.94412900  0.74438900  1.0
  O  O33  1  0.32117600  0.11114700  0.50165400  1.0
  O  O34  1  0.50165400  0.32117600  0.11114700  1.0
  O  O35  1  0.11114700  0.50165400  0.32117600  1.0

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