VPO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-861444 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

VPO4

MP-ID

mp-861444

Elements

Sites

Density

3.2335

g/cm³

Volume

449.59

Å³

Cell a

8.5713

Cell b

8.5713

Cell c

8.5713

α Angle

60.43

β Angle

60.43

γ Angle

60.43

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
20.59	4.3134	61.0	(1,0,-1)
20.73	4.2855	9.2	(2,1,1)
24.26	3.6687	100.0	(2,1,0)
25.32	3.5181	14.6	(2,0,0)
29.38	3.0401	8.3	(2,2,0)
31.98	2.7984	15.8	(2,0,-1)
32.85	2.7263	1.3	(2,-1,1)
32.85	2.7263	2.7	(2,1,-1)
33.03	2.7121	55.7	(3,2,1)
36.07	2.4904	29.0	(2,-1,-1)
36.15	2.4849	2.5	(3,1,0)
42.17	2.1427	6.7	(4,2,2)
43.94	2.0605	1.9	(3,1,-1)
44.12	2.0528	1.5	(4,2,1)
44.25	2.0468	4.6	(4,3,2)
44.71	2.0267	3.5	(3,3,0)
47.37	1.9190	17.1	(4,1,3)
47.37	1.9190	8.6	(4,3,1)
49.06	1.8570	3.0	(4,1,0)
49.06	1.8570	1.5	(1,0,4)
49.58	1.8387	1.4	(2,-2,2)
49.70	1.8343	14.3	(4,0,2)
49.70	1.8343	7.1	(4,2,0)
52.47	1.7439	3.9	(4,4,4)

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Energy Properties

Formation Energy/atom

-2.62428

eV/atom

Energy/atom

-8.33948

eV/atom

Energy above Hull

0.0764

eV/atom

Uncorrected Energy

-7.5982

eV/atom

Volume/atom

12.49

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.026690

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

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

1.8602

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.236%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7391

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.758

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.575

Family

Interstitial Alloy

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (2)

aaabxdox aaadzgex

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-861444

Reference Citation

The crystal structure and related material properties of VPO4 were obtained from the Materials Project database (MP-ID: mp-861444, 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_VPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.57129162
_cell_length_b   8.57129162
_cell_length_c   8.57129161
_cell_angle_alpha   60.42920505
_cell_angle_beta   60.42920505
_cell_angle_gamma   60.42921249
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VPO4
_chemical_formula_sum   'V6 P6 O24'
_cell_volume   449.59152414
_cell_formula_units_Z   6
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  0.00000000  0.00000000  0.00000000  1.0
  V  V1  1  0.64349900  0.64349900  0.64349900  1.0
  V  V2  1  0.14349900  0.14349900  0.14349900  1.0
  V  V3  1  0.50000000  0.50000000  0.50000000  1.0
  V  V4  1  0.85650100  0.85650100  0.85650100  1.0
  V  V5  1  0.35650100  0.35650100  0.35650100  1.0
  P  P6  1  0.95712400  0.25000000  0.54287600  1.0
  P  P7  1  0.54287600  0.95712400  0.25000000  1.0
  P  P8  1  0.25000000  0.54287600  0.95712400  1.0
  P  P9  1  0.75000000  0.45712400  0.04287600  1.0
  P  P10  1  0.45712400  0.04287600  0.75000000  1.0
  P  P11  1  0.04287600  0.75000000  0.45712400  1.0
  O  O12  1  0.50264800  0.11290300  0.31659600  1.0
  O  O13  1  0.31659600  0.50264800  0.11290300  1.0
  O  O14  1  0.11290300  0.31659600  0.50264800  1.0
  O  O15  1  0.94051400  0.08857800  0.74019400  1.0
  O  O16  1  0.99735200  0.18340400  0.38709700  1.0
  O  O17  1  0.75980600  0.41142200  0.55948600  1.0
  O  O18  1  0.74019400  0.94051400  0.08857800  1.0
  O  O19  1  0.55948600  0.75980600  0.41142200  1.0
  O  O20  1  0.81659600  0.61290300  0.00264800  1.0
  O  O21  1  0.41142200  0.55948600  0.75980600  1.0
  O  O22  1  0.91142200  0.25980600  0.05948600  1.0
  O  O23  1  0.61290300  0.00264800  0.81659600  1.0
  O  O24  1  0.38709700  0.99735200  0.18340400  1.0
  O  O25  1  0.08857800  0.74019400  0.94051400  1.0
  O  O26  1  0.58857800  0.44051400  0.24019400  1.0
  O  O27  1  0.18340400  0.38709700  0.99735200  1.0
  O  O28  1  0.44051400  0.24019400  0.58857800  1.0
  O  O29  1  0.25980600  0.05948600  0.91142200  1.0
  O  O30  1  0.24019400  0.58857800  0.44051400  1.0
  O  O31  1  0.00264800  0.81659600  0.61290300  1.0
  O  O32  1  0.05948600  0.91142200  0.25980600  1.0
  O  O33  1  0.88709700  0.68340400  0.49735200  1.0
  O  O34  1  0.68340400  0.49735200  0.88709700  1.0
  O  O35  1  0.49735200  0.88709700  0.68340400  1.0

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