VCr3(PO4)6

High-Entropy Materials HEA

MP-ID: mp-774402 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

VCr3(PO4)6

MP-ID

mp-774402

Elements

Sites

Density

2.8100

g/cm³

Volume

459.02

Å³

Cell a

8.7696

Cell b

8.7696

Cell c

8.7696

α Angle

58.36

β Angle

58.36

γ Angle

58.36

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
14.47	6.1207	41.8	(1,1,0)
20.26	4.3821	54.9	(2,1,1)
20.77	4.2758	25.2	(1,0,-1)
24.17	3.6827	100.0	(2,1,0)
24.57	3.6239	5.3	(2,2,2)
29.18	3.0604	45.1	(2,2,0)
32.24	2.7763	15.3	(2,0,-1)
32.38	2.7645	19.4	(3,2,1)
32.38	2.7645	9.7	(2,1,3)
36.09	2.4886	8.5	(3,1,0)
36.39	2.4687	11.9	(2,-1,-1)
41.20	2.1911	1.5	(4,2,2)
43.00	2.1034	1.9	(4,3,2)
43.00	2.1034	3.9	(4,2,3)
43.52	2.0794	1.5	(4,2,1)
44.17	2.0506	3.8	(3,1,-1)
44.40	2.0402	1.5	(4,1,1)
44.91	2.0183	2.2	(3,0,-1)
46.58	1.9500	11.2	(4,3,1)
47.31	1.9214	7.3	(3,2,-1)
48.56	1.8750	3.1	(4,4,2)
49.50	1.8414	10.6	(4,2,0)
49.97	1.8252	4.6	(2,2,-2)
50.36	1.8119	1.6	(4,4,4)

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Energy Properties

Formation Energy/atom

-2.38516

eV/atom

Energy/atom

-7.95242

eV/atom

Energy above Hull

0.0479

eV/atom

Uncorrected Energy

-7.2411

eV/atom

Volume/atom

13.50

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010890

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.706

Element Family

Metalloid-Nonmetal

Solute Fraction

0.294

Interstitial Fraction

0.176

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8699

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2323

J/mol·K

Ω Parameter

18.9805

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.878%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6826

smaller = more stable mixing

VEC

4.382

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.134

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6275

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabziwe aaadzlli

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774402

Reference Citation

The crystal structure and related material properties of VCr3(PO4)6 were obtained from the Materials Project database (MP-ID: mp-774402, 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…

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Raw CIF Data

# generated using pymatgen
data_VCr3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.76962937
_cell_length_b   8.76962937
_cell_length_c   8.76962874
_cell_angle_alpha   58.36243938
_cell_angle_beta   58.36243938
_cell_angle_gamma   58.36244004
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCr3(PO4)6
_chemical_formula_sum   'V1 Cr3 P6 O24'
_cell_volume   459.02276223
_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  0.14071300  0.14071300  0.14071300  1.0
  Cr  Cr1  1  0.85712300  0.85712300  0.85712300  1.0
  Cr  Cr2  1  0.64242000  0.64242000  0.64242000  1.0
  Cr  Cr3  1  0.35739100  0.35739100  0.35739100  1.0
  P  P4  1  0.53379900  0.96615900  0.24978300  1.0
  P  P5  1  0.24978300  0.53379900  0.96615900  1.0
  P  P6  1  0.96615900  0.24978300  0.53379900  1.0
  P  P7  1  0.03369200  0.74821200  0.46737800  1.0
  P  P8  1  0.74821200  0.46737800  0.03369200  1.0
  P  P9  1  0.46737800  0.03369200  0.74821200  1.0
  O  O10  1  0.48860500  0.86126600  0.72573800  1.0
  O  O11  1  0.86126600  0.72573800  0.48860500  1.0
  O  O12  1  0.71763200  0.93724700  0.07711200  1.0
  O  O13  1  0.72573800  0.48860500  0.86126600  1.0
  O  O14  1  0.55811500  0.78331000  0.42373600  1.0
  O  O15  1  0.35898400  0.99875600  0.21837200  1.0
  O  O16  1  0.07711200  0.71763200  0.93724700  1.0
  O  O17  1  0.42373600  0.55811500  0.78331000  1.0
  O  O18  1  0.78331000  0.42373600  0.55811500  1.0
  O  O19  1  0.00785600  0.77963800  0.63668700  1.0
  O  O20  1  0.06401300  0.92710400  0.28375400  1.0
  O  O21  1  0.77963800  0.63668700  0.00785600  1.0
  O  O22  1  0.21837200  0.35898400  0.99875600  1.0
  O  O23  1  0.93724700  0.07711200  0.71763200  1.0
  O  O24  1  0.99875600  0.21837200  0.35898400  1.0
  O  O25  1  0.21710400  0.57749800  0.43647100  1.0
  O  O26  1  0.57749800  0.43647100  0.21710400  1.0
  O  O27  1  0.92710400  0.28375400  0.06401300  1.0
  O  O28  1  0.63668700  0.00785600  0.77963800  1.0
  O  O29  1  0.43647100  0.21710400  0.57749800  1.0
  O  O30  1  0.27926500  0.50824800  0.13681800  1.0
  O  O31  1  0.28375400  0.06401300  0.92710400  1.0
  O  O32  1  0.13681800  0.27926500  0.50824800  1.0
  O  O33  1  0.50824800  0.13681800  0.27926500  1.0

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