V3Cr2Ni(PO4)6

High-Entropy Materials HEA

MP-ID: mp-774829 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

V3Cr2Ni(PO4)6

MP-ID

mp-774829

Elements

Sites

Density

3.3473

g/cm³

Volume

439.20

Å³

Cell a

8.4613

Cell b

8.4613

Cell c

8.4613

α Angle

61.13

β Angle

61.13

γ Angle

61.13

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
14.68	6.0323	2.2	(1,1,0)
20.64	4.3025	100.0	(1,0,-1)
21.00	4.2294	12.7	(2,1,1)
24.43	3.6433	45.8	(2,0,1)
24.43	3.6433	91.7	(2,1,0)
25.43	3.5028	21.1	(2,0,0)
29.62	3.0161	10.9	(2,2,0)
32.07	2.7905	21.7	(2,0,-1)
32.97	2.7164	2.0	(2,-1,1)
32.97	2.7164	4.0	(2,1,-1)
33.44	2.6794	84.6	(3,2,1)
36.16	2.4840	48.0	(2,-1,-1)
36.38	2.4697	4.9	(3,1,0)
38.76	2.3233	2.6	(3,2,0)
42.00	2.1512	1.2	(2,0,-2)
42.76	2.1147	11.2	(4,2,2)
44.13	2.0524	3.5	(3,1,-1)
44.58	2.0323	1.7	(4,2,1)
44.95	2.0167	5.8	(4,3,2)
45.09	2.0108	6.2	(3,3,0)
47.93	1.8979	37.9	(4,3,1)
49.36	1.8465	6.9	(4,1,0)
49.74	1.8331	2.7	(2,2,-2)
50.07	1.8216	32.9	(4,2,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.49936

eV/atom

Energy/atom

-8.15442

eV/atom

Energy above Hull

0.0792

eV/atom

Uncorrected Energy

-7.3731

eV/atom

Volume/atom

12.20

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.029600

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

2.4428

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.234%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7238

smaller = more stable mixing

VEC

4.528

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.553

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabzjve aaadrsit aaadzlpz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774829

Reference Citation

The crystal structure and related material properties of V3Cr2Ni(PO4)6 were obtained from the Materials Project database (MP-ID: mp-774829, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_V3Cr2Ni(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.46129023
_cell_length_b   8.46129023
_cell_length_c   8.46129031
_cell_angle_alpha   61.12618370
_cell_angle_beta   61.12618370
_cell_angle_gamma   61.12618697
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3Cr2Ni(PO4)6
_chemical_formula_sum   'V3 Cr2 Ni1 P6 O24'
_cell_volume   439.20267636
_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  0.35498900  0.35498900  0.35498900  1.0
  V  V1  1  0.14295600  0.14295600  0.14295600  1.0
  V  V2  1  0.64396500  0.64396500  0.64396500  1.0
  Cr  Cr3  1  0.99858500  0.99858500  0.99858500  1.0
  Cr  Cr4  1  0.49889200  0.49889200  0.49889200  1.0
  Ni  Ni5  1  0.85621700  0.85621700  0.85621700  1.0
  P  P6  1  0.45450800  0.75199900  0.04426900  1.0
  P  P7  1  0.75199900  0.04426900  0.45450800  1.0
  P  P8  1  0.04426900  0.45450800  0.75199900  1.0
  P  P9  1  0.95582200  0.54555700  0.24972300  1.0
  P  P10  1  0.24972300  0.95582200  0.54555700  1.0
  P  P11  1  0.54555700  0.24972300  0.95582200  1.0
  O  O12  1  0.68342000  0.88626900  0.49593100  1.0
  O  O13  1  0.88626900  0.49593100  0.68342000  1.0
  O  O14  1  0.49593100  0.68342000  0.88626900  1.0
  O  O15  1  0.25029900  0.90773000  0.05801100  1.0
  O  O16  1  0.60429200  0.81762000  0.01545900  1.0
  O  O17  1  0.43013600  0.58939400  0.24588300  1.0
  O  O18  1  0.90773000  0.05801100  0.25029900  1.0
  O  O19  1  0.58939400  0.24588300  0.43013600  1.0
  O  O20  1  0.99532800  0.38990400  0.18299700  1.0
  O  O21  1  0.24588300  0.43013600  0.58939400  1.0
  O  O22  1  0.94861500  0.74504100  0.09540800  1.0
  O  O23  1  0.18299700  0.99532800  0.38990400  1.0
  O  O24  1  0.81762000  0.01545900  0.60429200  1.0
  O  O25  1  0.05801100  0.25029900  0.90773000  1.0
  O  O26  1  0.75600900  0.56042900  0.41052400  1.0
  O  O27  1  0.01545900  0.60429200  0.81762000  1.0
  O  O28  1  0.41052400  0.75600900  0.56042900  1.0
  O  O29  1  0.09540800  0.94861500  0.74504100  1.0
  O  O30  1  0.56042900  0.41052400  0.75600900  1.0
  O  O31  1  0.38990400  0.18299700  0.99532800  1.0
  O  O32  1  0.74504100  0.09540800  0.94861500  1.0
  O  O33  1  0.49436700  0.32695700  0.11249600  1.0
  O  O34  1  0.11249600  0.49436700  0.32695700  1.0
  O  O35  1  0.32695700  0.11249600  0.49436700  1.0

Get direct link