VCr2Ni3(PO4)6

High-Entropy Materials HEA

MP-ID: mp-780465 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

VCr2Ni3(PO4)6

MP-ID

mp-780465

Elements

Sites

Density

3.4589

g/cm³

Volume

432.47

Å³

Cell a

8.3652

Cell b

8.3652

Cell c

8.3652

α Angle

62.00

β Angle

62.00

γ Angle

62.00

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
14.77	5.9994	1.9	(1,1,0)
20.61	4.3087	90.1	(1,0,-1)
21.26	4.1788	14.3	(2,1,1)
24.54	3.6279	100.0	(2,1,0)
25.45	3.4996	13.7	(2,0,0)
29.78	2.9997	9.5	(2,2,0)
32.04	2.7935	14.6	(2,0,-1)
32.97	2.7165	3.3	(2,1,-1)
33.81	2.6508	67.7	(3,2,1)
36.11	2.4876	43.4	(2,-1,-1)
36.50	2.4618	2.5	(1,0,3)
36.50	2.4618	5.0	(3,1,0)
38.96	2.3118	3.0	(3,2,0)
41.94	2.1543	1.8	(2,0,-2)
43.30	2.0894	10.0	(4,2,2)
44.14	2.0516	2.0	(3,1,-1)
44.97	2.0159	1.0	(4,2,1)
45.35	1.9998	5.5	(4,1,1)
45.62	1.9886	4.0	(4,3,2)
46.64	1.9476	1.4	(4,3,3)
48.42	1.8800	30.6	(4,3,1)
49.49	1.8416	5.5	(4,1,0)
49.70	1.8346	1.9	(2,2,-2)
50.30	1.8140	26.7	(4,2,0)

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Energy Properties

Formation Energy/atom

-2.28332

eV/atom

Energy/atom

-7.75483

eV/atom

Energy above Hull

0.0899

eV/atom

Uncorrected Energy

-6.9268

eV/atom

Volume/atom

12.01

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.0026

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.025440

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

1.6711

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.282%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6981

smaller = more stable mixing

VEC

4.806

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.140

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwvmc aaadzrdd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780465

Reference Citation

The crystal structure and related material properties of VCr2Ni3(PO4)6 were obtained from the Materials Project database (MP-ID: mp-780465, 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_VCr2Ni3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.36521304
_cell_length_b   8.36521304
_cell_length_c   8.36521319
_cell_angle_alpha   62.00391177
_cell_angle_beta   62.00391177
_cell_angle_gamma   62.00391190
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCr2Ni3(PO4)6
_chemical_formula_sum   'V1 Cr2 Ni3 P6 O24'
_cell_volume   432.47207588
_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  0.14618900  0.14618900  0.14618900  1.0
  Cr  Cr1  1  0.99900000  0.99900000  0.99900000  1.0
  Cr  Cr2  1  0.49771300  0.49771300  0.49771300  1.0
  Ni  Ni3  1  0.64226900  0.64226900  0.64226900  1.0
  Ni  Ni4  1  0.85544200  0.85544200  0.85544200  1.0
  Ni  Ni5  1  0.35755400  0.35755400  0.35755400  1.0
  P  P6  1  0.95219400  0.25266100  0.55058800  1.0
  P  P7  1  0.55058800  0.95219400  0.25266100  1.0
  P  P8  1  0.25266100  0.55058800  0.95219400  1.0
  P  P9  1  0.74959900  0.45307100  0.04721400  1.0
  P  P10  1  0.45307100  0.04721400  0.74959900  1.0
  P  P11  1  0.04721400  0.74959900  0.45307100  1.0
  O  O12  1  0.50546500  0.10412800  0.32788800  1.0
  O  O13  1  0.32788800  0.50546500  0.10412800  1.0
  O  O14  1  0.10412800  0.32788800  0.50546500  1.0
  O  O15  1  0.93770000  0.09573700  0.74914900  1.0
  O  O16  1  0.01516000  0.17340500  0.38070700  1.0
  O  O17  1  0.75191700  0.39921200  0.54884500  1.0
  O  O18  1  0.74914900  0.93770000  0.09573700  1.0
  O  O19  1  0.54884500  0.75191700  0.39921200  1.0
  O  O20  1  0.82785600  0.60196200  0.00877200  1.0
  O  O21  1  0.39921200  0.54884500  0.75191700  1.0
  O  O22  1  0.91239700  0.24405500  0.06829700  1.0
  O  O23  1  0.60196200  0.00877200  0.82785600  1.0
  O  O24  1  0.38070700  0.01516000  0.17340500  1.0
  O  O25  1  0.09573700  0.74914900  0.93770000  1.0
  O  O26  1  0.59989900  0.43291800  0.25206200  1.0
  O  O27  1  0.17340500  0.38070700  0.01516000  1.0
  O  O28  1  0.43291800  0.25206200  0.59989900  1.0
  O  O29  1  0.24405500  0.06829700  0.91239700  1.0
  O  O30  1  0.25206200  0.59989900  0.43291800  1.0
  O  O31  1  0.00877200  0.82785600  0.60196200  1.0
  O  O32  1  0.06829700  0.91239700  0.24405500  1.0
  O  O33  1  0.89312300  0.68551200  0.48034100  1.0
  O  O34  1  0.68551200  0.48034100  0.89312300  1.0
  O  O35  1  0.48034100  0.89312300  0.68551200  1.0

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