V2Cr(PO4)3

High-Entropy Materials HEA

MP-ID: mp-771696 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

V2Cr(PO4)3

MP-ID

mp-771696

Elements

Sites

Density

3.2487

g/cm³

Volume

448.57

Å³

Cell a

8.5798

Cell b

8.5798

Cell c

8.5798

α Angle

60.19

β Angle

60.19

γ Angle

60.19

Space Group

R-3c

Point Group

-3m

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
20.64	4.3025	65.1	(1,0,-1)
20.71	4.2899	7.9	(2,1,1)
24.29	3.6648	100.0	(2,1,0)
25.37	3.5113	14.9	(2,0,0)
29.40	3.0379	8.6	(2,2,0)
32.06	2.7916	16.1	(2,0,-1)
32.93	2.7204	5.5	(2,1,-1)
33.01	2.7140	58.5	(3,2,1)
36.16	2.4841	30.5	(2,-1,-1)
36.20	2.4816	1.5	(3,1,0)
38.49	2.3388	1.0	(3,2,0)
42.13	2.1449	7.2	(4,2,2)
44.04	2.0562	1.8	(3,1,-1)
44.12	2.0528	1.0	(4,2,1)
44.18	2.0500	4.6	(4,3,2)
44.75	2.0253	4.0	(3,3,0)
47.36	1.9196	8.9	(4,1,3)
47.36	1.9196	17.7	(4,3,1)
49.13	1.8542	4.0	(4,1,0)
49.70	1.8344	1.9	(2,2,-2)
49.76	1.8324	22.5	(4,2,0)
52.31	1.7488	4.2	(4,4,4)
53.88	1.7017	3.4	(4,3,0)
54.37	1.6874	1.5	(3,1,-2)

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Energy Properties

Formation Energy/atom

-2.56736

eV/atom

Energy/atom

-8.31418

eV/atom

Energy above Hull

0.0985

eV/atom

Uncorrected Energy

-7.5562

eV/atom

Volume/atom

12.46

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.0033

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.031220

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

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

3.3555

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.686%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7362

smaller = more stable mixing

VEC

4.389

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.093

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabvkun aaadzgtb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771696

Reference Citation

The crystal structure and related material properties of V2Cr(PO4)3 were obtained from the Materials Project database (MP-ID: mp-771696, 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_V2Cr(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.57983364
_cell_length_b   8.57983364
_cell_length_c   8.57983352
_cell_angle_alpha   60.19478459
_cell_angle_beta   60.19478459
_cell_angle_gamma   60.19478691
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2Cr(PO4)3
_chemical_formula_sum   'V4 Cr2 P6 O24'
_cell_volume   448.57284341
_cell_formula_units_Z   2
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  0.35636600  0.35636600  0.35636600  1.0
  V  V1  1  0.85636600  0.85636600  0.85636600  1.0
  V  V2  1  0.14363400  0.14363400  0.14363400  1.0
  V  V3  1  0.64363400  0.64363400  0.64363400  1.0
  Cr  Cr4  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr5  1  0.50000000  0.50000000  0.50000000  1.0
  P  P6  1  0.75000000  0.04309700  0.45690300  1.0
  P  P7  1  0.04309700  0.45690300  0.75000000  1.0
  P  P8  1  0.45690300  0.75000000  0.04309700  1.0
  P  P9  1  0.54309700  0.25000000  0.95690300  1.0
  P  P10  1  0.95690300  0.54309700  0.25000000  1.0
  P  P11  1  0.25000000  0.95690300  0.54309700  1.0
  O  O12  1  0.88469600  0.49354900  0.68974300  1.0
  O  O13  1  0.49354900  0.68974300  0.88469600  1.0
  O  O14  1  0.68974300  0.88469600  0.49354900  1.0
  O  O15  1  0.91322800  0.05976100  0.25925300  1.0
  O  O16  1  0.81025700  0.00645100  0.61530400  1.0
  O  O17  1  0.58677200  0.24074700  0.44023900  1.0
  O  O18  1  0.05976100  0.25925300  0.91322800  1.0
  O  O19  1  0.24074700  0.44023900  0.58677200  1.0
  O  O20  1  0.38469600  0.18974300  0.99354900  1.0
  O  O21  1  0.44023900  0.58677200  0.24074700  1.0
  O  O22  1  0.74074700  0.08677200  0.94023900  1.0
  O  O23  1  0.99354900  0.38469600  0.18974300  1.0
  O  O24  1  0.00645100  0.61530400  0.81025700  1.0
  O  O25  1  0.25925300  0.91322800  0.05976100  1.0
  O  O26  1  0.55976100  0.41322800  0.75925300  1.0
  O  O27  1  0.61530400  0.81025700  0.00645100  1.0
  O  O28  1  0.75925300  0.55976100  0.41322800  1.0
  O  O29  1  0.94023900  0.74074700  0.08677200  1.0
  O  O30  1  0.41322800  0.75925300  0.55976100  1.0
  O  O31  1  0.18974300  0.99354900  0.38469600  1.0
  O  O32  1  0.08677200  0.94023900  0.74074700  1.0
  O  O33  1  0.31025700  0.11530400  0.50645100  1.0
  O  O34  1  0.50645100  0.31025700  0.11530400  1.0
  O  O35  1  0.11530400  0.50645100  0.31025700  1.0

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