VCr2Fe3(PO4)6

High-Entropy Materials HEA

MP-ID: mp-774917 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

VCr2Fe3(PO4)6

MP-ID

mp-774917

Elements

Sites

Density

3.2807

g/cm³

Volume

451.63

Å³

Cell a

8.4988

Cell b

8.7299

Cell c

8.7299

α Angle

60.00

β Angle

59.10

γ Angle

59.10

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
14.55	6.0873	1.1	(1,1,0)
20.35	4.3649	76.4	(1,2,1)
20.92	4.2462	9.9	(1,0,-1)
24.18	3.6800	100.0	(0,2,1)
25.10	3.5472	13.7	(0,2,0)
29.34	3.0436	6.9	(2,2,0)
31.61	2.8302	14.7	(1,3,1)
32.53	2.7528	2.1	(2,3,1)
32.53	2.7528	1.1	(1,-1,2)
33.27	2.6928	44.6	(2,1,-1)
33.27	2.6928	22.3	(2,-1,1)
35.63	2.5201	25.5	(1,3,0)
35.63	2.5201	12.8	(1,0,3)
35.97	2.4966	2.4	(0,3,1)
35.97	2.4966	2.4	(1,-2,1)
38.38	2.3454	2.2	(0,3,2)
41.37	2.1825	1.1	(2,4,2)
42.58	2.1231	7.8	(2,0,-2)
43.53	2.0793	2.2	(1,4,2)
44.66	2.0291	5.5	(3,3,0)
44.83	2.0216	3.9	(2,-1,-2)
47.63	1.9092	17.5	(3,2,-1)
47.63	1.9092	8.7	(3,-1,2)
48.77	1.8674	5.5	(0,4,1)

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Energy Properties

Formation Energy/atom

-2.41904

eV/atom

Energy/atom

-8.11471

eV/atom

Energy above Hull

0.0723

eV/atom

Uncorrected Energy

-7.3104

eV/atom

Volume/atom

12.55

Å³

c/a Ratio

1.0272

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.046500

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

1.4980

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.545%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7083

smaller = more stable mixing

VEC

4.639

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.427

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwcbb aaadznge

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774917

Reference Citation

The crystal structure and related material properties of VCr2Fe3(PO4)6 were obtained from the Materials Project database (MP-ID: mp-774917, 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_VCr2Fe3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49874538
_cell_length_b   8.72988366
_cell_length_c   8.72988349
_cell_angle_alpha   59.99999944
_cell_angle_beta   59.09619436
_cell_angle_gamma   59.09618965
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCr2Fe3(PO4)6
_chemical_formula_sum   'V1 Cr2 Fe3 P6 O24'
_cell_volume   451.63407706
_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  0.56884500  0.14371900  0.14371900  1.0
  Cr  Cr1  1  0.00018000  0.99994000  0.99994000  1.0
  Cr  Cr2  1  0.50109600  0.49963400  0.49963400  1.0
  Fe  Fe3  1  0.06187700  0.64604100  0.64604100  1.0
  Fe  Fe4  1  0.43704400  0.85431800  0.85431800  1.0
  Fe  Fe5  1  0.93930300  0.35356600  0.35356600  1.0
  P  P6  1  0.25044300  0.25052500  0.54671200  1.0
  P  P7  1  0.25044300  0.95232000  0.25052500  1.0
  P  P8  1  0.25044300  0.54671200  0.95232000  1.0
  P  P9  1  0.74808700  0.45339800  0.04883500  1.0
  P  P10  1  0.74808700  0.04883500  0.74968000  1.0
  P  P11  1  0.74808700  0.74968000  0.45339800  1.0
  O  O12  1  0.06602800  0.10440900  0.32663400  1.0
  O  O13  1  0.06602800  0.50293000  0.10440900  1.0
  O  O14  1  0.06602800  0.32663400  0.50293000  1.0
  O  O15  1  0.21844200  0.09539100  0.74763300  1.0
  O  O16  1  0.43484400  0.17639400  0.39036700  1.0
  O  O17  1  0.28602800  0.40447800  0.55882100  1.0
  O  O18  1  0.21844200  0.93853300  0.09539100  1.0
  O  O19  1  0.28602800  0.75067300  0.40447800  1.0
  O  O20  1  0.56357000  0.60586200  0.00570000  1.0
  O  O21  1  0.28602800  0.55882100  0.75067300  1.0
  O  O22  1  0.77901100  0.25069800  0.06520400  1.0
  O  O23  1  0.56357000  0.00570000  0.82486800  1.0
  O  O24  1  0.43484400  0.99839500  0.17639400  1.0
  O  O25  1  0.21844200  0.74763300  0.93853300  1.0
  O  O26  1  0.71684800  0.43777400  0.25017800  1.0
  O  O27  1  0.43484400  0.39036700  0.99839500  1.0
  O  O28  1  0.71684800  0.25017800  0.59520100  1.0
  O  O29  1  0.77901100  0.06520400  0.90508700  1.0
  O  O30  1  0.71684800  0.59520100  0.43777400  1.0
  O  O31  1  0.56357000  0.82486800  0.60586200  1.0
  O  O32  1  0.77901100  0.90508700  0.25069800  1.0
  O  O33  1  0.93391700  0.67949500  0.49294100  1.0
  O  O34  1  0.93391700  0.49294100  0.89364700  1.0
  O  O35  1  0.93391700  0.89364700  0.67949500  1.0

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