Nb3V(PO4)6

High-Entropy Materials HEA

MP-ID: mp-850405 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Nb3V(PO4)6

MP-ID

mp-850405

Elements

Sites

Density

3.0070

g/cm³

Volume

496.72

Å³

Cell a

8.9863

Cell b

8.9863

Cell c

8.9863

α Angle

58.60

β Angle

58.60

γ Angle

58.60

Space Group

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
11.94	7.4139	1.6	(1,1,1)
12.28	7.2063	4.8	(1,0,0)
14.09	6.2844	51.9	(1,1,0)
19.77	4.4911	100.0	(2,1,1)
20.19	4.3978	62.8	(1,0,-1)
23.15	3.8413	1.4	(2,2,1)
23.52	3.7824	29.2	(2,0,1)
23.52	3.7824	58.4	(2,1,0)
23.70	3.7540	1.4	(1,1,-1)
24.01	3.7070	2.2	(2,2,2)
24.71	3.6032	1.3	(2,0,0)
28.40	3.1422	65.8	(2,2,0)
31.33	2.8552	13.8	(2,0,-1)
31.57	2.8344	42.8	(3,2,1)
32.11	2.7872	1.3	(2,1,-1)
34.34	2.6117	4.7	(3,3,2)
35.10	2.5567	26.5	(3,1,0)
35.35	2.5391	24.9	(2,-1,-1)
40.16	2.2456	5.2	(4,2,2)
41.05	2.1989	1.5	(2,0,-2)
41.93	2.1545	5.2	(4,3,2)
42.33	2.1350	2.0	(4,3,3)
42.37	2.1335	2.5	(4,2,1)
42.90	2.1081	3.8	(3,1,-1)

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Energy Properties

Formation Energy/atom

-2.84652

eV/atom

Energy/atom

-8.45333

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.9184

eV/atom

Volume/atom

14.61

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9977

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004020

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

1.5449

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.370%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6932

smaller = more stable mixing

VEC

4.294

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.880

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6275

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjnz aaadamkw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850405

Reference Citation

The crystal structure and related material properties of Nb3V(PO4)6 were obtained from the Materials Project database (MP-ID: mp-850405, 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_Nb3V(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.98631419
_cell_length_b   8.98631419
_cell_length_c   8.98631427
_cell_angle_alpha   58.60076619
_cell_angle_beta   58.60076619
_cell_angle_gamma   58.60076811
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3V(PO4)6
_chemical_formula_sum   'Nb3 V1 P6 O24'
_cell_volume   496.71746003
_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
  Nb  Nb0  1  0.85935300  0.85935300  0.85935300  1.0
  Nb  Nb1  1  0.64153400  0.64153400  0.64153400  1.0
  Nb  Nb2  1  0.35998200  0.35998200  0.35998200  1.0
  V  V3  1  0.14221400  0.14221400  0.14221400  1.0
  P  P4  1  0.52951300  0.96717200  0.24944600  1.0
  P  P5  1  0.24944600  0.52951300  0.96717200  1.0
  P  P6  1  0.96717200  0.24944600  0.52951300  1.0
  P  P7  1  0.03488700  0.75654500  0.46041300  1.0
  P  P8  1  0.75654500  0.46041300  0.03488700  1.0
  P  P9  1  0.46041300  0.03488700  0.75654500  1.0
  O  O10  1  0.49970300  0.86694300  0.71637100  1.0
  O  O11  1  0.86694300  0.71637100  0.49970300  1.0
  O  O12  1  0.71135200  0.93697800  0.08042800  1.0
  O  O13  1  0.71637100  0.49970300  0.86694300  1.0
  O  O14  1  0.56582600  0.78959800  0.41968400  1.0
  O  O15  1  0.36642300  0.99126900  0.22095800  1.0
  O  O16  1  0.08042800  0.71135200  0.93697800  1.0
  O  O17  1  0.41968400  0.56582600  0.78959800  1.0
  O  O18  1  0.78959800  0.41968400  0.56582600  1.0
  O  O19  1  0.00300400  0.77952300  0.63575100  1.0
  O  O20  1  0.06125500  0.92095500  0.28637100  1.0
  O  O21  1  0.77952300  0.63575100  0.00300400  1.0
  O  O22  1  0.22095800  0.36642300  0.99126900  1.0
  O  O23  1  0.93697800  0.08042800  0.71135200  1.0
  O  O24  1  0.99126900  0.22095800  0.36642300  1.0
  O  O25  1  0.20973000  0.57892900  0.43911500  1.0
  O  O26  1  0.57892900  0.43911500  0.20973000  1.0
  O  O27  1  0.92095500  0.28637100  0.06125500  1.0
  O  O28  1  0.63575100  0.00300400  0.77952300  1.0
  O  O29  1  0.43911500  0.20973000  0.57892900  1.0
  O  O30  1  0.28132200  0.50324600  0.13420700  1.0
  O  O31  1  0.28637100  0.06125500  0.92095500  1.0
  O  O32  1  0.13420700  0.28132200  0.50324600  1.0
  O  O33  1  0.50324600  0.13420700  0.28132200  1.0

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