VCr(PO4)2

High-Entropy Materials HEA

MP-ID: mp-752732 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

VCr(PO4)2

MP-ID

mp-752732

Elements

Sites

Density

3.2634

g/cm³

Volume

447.09

Å³

Cell a

8.5608

Cell b

8.5608

Cell c

8.5608

α Angle

60.34

β Angle

60.34

γ Angle

60.34

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
20.64	4.3026	67.1	(1,0,-1)
20.75	4.2803	8.5	(2,1,1)
24.31	3.6615	100.0	(2,1,0)
25.38	3.5100	15.2	(2,0,0)
29.44	3.0345	8.9	(2,2,0)
32.06	2.7915	16.3	(2,0,-1)
32.93	2.7198	5.5	(2,1,-1)
33.07	2.7085	58.3	(3,2,1)
36.16	2.4841	31.4	(2,-1,-1)
36.22	2.4798	1.9	(3,1,0)
38.53	2.3364	1.1	(3,2,0)
42.23	2.1401	7.6	(4,2,2)
44.05	2.0557	2.7	(3,1,-1)
44.19	2.0496	1.5	(4,2,1)
44.30	2.0447	4.5	(4,3,2)
44.80	2.0230	4.0	(4,1,1)
47.45	1.9162	27.4	(4,3,1)
49.17	1.8530	4.2	(4,1,0)
49.71	1.8342	1.3	(2,-2,2)
49.81	1.8307	22.5	(4,2,0)
52.50	1.7429	4.0	(4,4,4)
53.94	1.6998	3.2	(4,3,0)
54.37	1.6873	2.2	(3,1,-2)
54.66	1.6792	2.7	(5,3,2)

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Energy Properties

Formation Energy/atom

-2.56299

eV/atom

Energy/atom

-8.32563

eV/atom

Energy above Hull

0.0854

eV/atom

Uncorrected Energy

-7.5594

eV/atom

Volume/atom

12.42

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.0499

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.033660

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

0.9831

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1734

J/mol·K

Ω Parameter

4.9882

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.403%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7348

smaller = more stable mixing

VEC

4.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.742

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabvegn aaaczdux

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-752732

Reference Citation

The crystal structure and related material properties of VCr(PO4)2 were obtained from the Materials Project database (MP-ID: mp-752732, 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_VCr(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.56078069
_cell_length_b   8.56078069
_cell_length_c   8.56078084
_cell_angle_alpha   60.34393590
_cell_angle_beta   60.34393590
_cell_angle_gamma   60.34393554
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCr(PO4)2
_chemical_formula_sum   'V3 Cr3 P6 O24'
_cell_volume   447.08613499
_cell_formula_units_Z   3
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  0.35608300  0.35608300  0.35608300  1.0
  V  V1  1  0.14312300  0.14312300  0.14312300  1.0
  V  V2  1  0.64338900  0.64338900  0.64338900  1.0
  Cr  Cr3  1  0.99975700  0.99975700  0.99975700  1.0
  Cr  Cr4  1  0.85728000  0.85728000  0.85728000  1.0
  Cr  Cr5  1  0.49948600  0.49948600  0.49948600  1.0
  P  P6  1  0.74999100  0.04254400  0.45789300  1.0
  P  P7  1  0.04254400  0.45789300  0.74999100  1.0
  P  P8  1  0.45789300  0.74999100  0.04254400  1.0
  P  P9  1  0.54365100  0.24986900  0.95656900  1.0
  P  P10  1  0.95656900  0.54365100  0.24986900  1.0
  P  P11  1  0.24986900  0.95656900  0.54365100  1.0
  O  O12  1  0.88432000  0.49387700  0.68902400  1.0
  O  O13  1  0.49387700  0.68902400  0.88432000  1.0
  O  O14  1  0.68902400  0.88432000  0.49387700  1.0
  O  O15  1  0.91168100  0.05940900  0.25813600  1.0
  O  O16  1  0.80972400  0.00948900  0.61451000  1.0
  O  O17  1  0.58631800  0.24099100  0.43865700  1.0
  O  O18  1  0.05940900  0.25813600  0.91168100  1.0
  O  O19  1  0.24099100  0.43865700  0.58631800  1.0
  O  O20  1  0.38613200  0.18879800  0.99272900  1.0
  O  O21  1  0.43865700  0.58631800  0.24099100  1.0
  O  O22  1  0.74202200  0.08750300  0.94321500  1.0
  O  O23  1  0.99272900  0.38613200  0.18879800  1.0
  O  O24  1  0.00948900  0.61451000  0.80972400  1.0
  O  O25  1  0.25813600  0.91168100  0.05940900  1.0
  O  O26  1  0.56102800  0.41252700  0.75805400  1.0
  O  O27  1  0.61451000  0.80972400  0.00948900  1.0
  O  O28  1  0.75805400  0.56102800  0.41252700  1.0
  O  O29  1  0.94321500  0.74202200  0.08750300  1.0
  O  O30  1  0.41252700  0.75805400  0.56102800  1.0
  O  O31  1  0.18879800  0.99272900  0.38613200  1.0
  O  O32  1  0.08750300  0.94321500  0.74202200  1.0
  O  O33  1  0.31434700  0.11373600  0.50412500  1.0
  O  O34  1  0.50412500  0.31434700  0.11373600  1.0
  O  O35  1  0.11373600  0.50412500  0.31434700  1.0

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