V2Sn(PO4)3

High-Entropy Materials HEA

MP-ID: mp-850780 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

V2Sn(PO4)3

MP-ID

mp-850780

Elements

Sites

Density

3.4708

g/cm³

Volume

483.70

Å³

Cell a

8.9963

Cell b

8.9963

Cell c

8.9963

α Angle

57.37

β Angle

57.37

γ Angle

57.37

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
14.23	6.2255	17.4	(1,1,0)
19.77	4.4910	1.6	(2,1,1)
20.57	4.3182	64.3	(1,0,-1)
20.57	4.3182	32.2	(1,-1,0)
23.77	3.7440	1.9	(2,2,2)
23.79	3.7408	66.8	(2,1,0)
25.10	3.5482	29.3	(2,0,0)
31.63	2.8288	100.0	(3,2,1)
31.91	2.8048	6.9	(2,0,-1)
31.91	2.8048	3.4	(2,-1,0)
32.66	2.7415	15.7	(2,1,-1)
32.66	2.7415	7.8	(2,-1,1)
34.11	2.6289	9.0	(3,3,2)
35.55	2.5251	5.6	(3,1,0)
36.02	2.4931	11.5	(1,1,-2)
36.02	2.4931	23.0	(2,-1,-1)
40.16	2.2455	10.2	(4,2,2)
41.80	2.1610	2.4	(4,3,2)
41.80	2.1610	1.2	(4,2,3)
41.84	2.1591	3.1	(2,0,-2)
41.84	2.1591	1.5	(2,-2,0)
41.99	2.1515	4.2	(4,3,3)
42.62	2.1213	1.6	(4,2,1)
43.62	2.0752	5.6	(3,3,0)

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Energy Properties

Formation Energy/atom

-2.54610

eV/atom

Energy/atom

-7.97940

eV/atom

Energy above Hull

0.0572

eV/atom

Uncorrected Energy

-7.3325

eV/atom

Volume/atom

13.44

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012410

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

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

1.4489

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.098%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7102

smaller = more stable mixing

VEC

4.278

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.012

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzmsc aaadzvkb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850780

Reference Citation

The crystal structure and related material properties of V2Sn(PO4)3 were obtained from the Materials Project database (MP-ID: mp-850780, 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_V2Sn(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.99633124
_cell_length_b   8.99633124
_cell_length_c   8.99633140
_cell_angle_alpha   57.37077904
_cell_angle_beta   57.37077904
_cell_angle_gamma   57.37077503
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2Sn(PO4)3
_chemical_formula_sum   'V4 Sn2 P6 O24'
_cell_volume   483.69664392
_cell_formula_units_Z   2
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  0.85233200  0.85233200  0.85233200  1.0
  V  V1  1  0.64766800  0.64766800  0.64766800  1.0
  V  V2  1  0.35233200  0.35233200  0.35233200  1.0
  V  V3  1  0.14766800  0.14766800  0.14766800  1.0
  Sn  Sn4  1  0.00000000  0.00000000  0.00000000  1.0
  Sn  Sn5  1  0.50000000  0.50000000  0.50000000  1.0
  P  P6  1  0.53641300  0.96358700  0.25000000  1.0
  P  P7  1  0.25000000  0.53641300  0.96358700  1.0
  P  P8  1  0.96358700  0.25000000  0.53641300  1.0
  P  P9  1  0.03641300  0.75000000  0.46358700  1.0
  P  P10  1  0.75000000  0.46358700  0.03641300  1.0
  P  P11  1  0.46358700  0.03641300  0.75000000  1.0
  O  O12  1  0.49229900  0.87236700  0.71360600  1.0
  O  O13  1  0.87236700  0.71360600  0.49229900  1.0
  O  O14  1  0.72116300  0.93797400  0.07672900  1.0
  O  O15  1  0.71360600  0.49229900  0.87236700  1.0
  O  O16  1  0.37236700  0.99229900  0.21360600  1.0
  O  O17  1  0.56202600  0.77883700  0.42327100  1.0
  O  O18  1  0.07672900  0.72116300  0.93797400  1.0
  O  O19  1  0.42327100  0.56202600  0.77883700  1.0
  O  O20  1  0.00770100  0.78639400  0.62763300  1.0
  O  O21  1  0.77883700  0.42327100  0.56202600  1.0
  O  O22  1  0.06202600  0.92327100  0.27883700  1.0
  O  O23  1  0.78639400  0.62763300  0.00770100  1.0
  O  O24  1  0.21360600  0.37236700  0.99229900  1.0
  O  O25  1  0.93797400  0.07672900  0.72116300  1.0
  O  O26  1  0.22116300  0.57672900  0.43797400  1.0
  O  O27  1  0.99229900  0.21360600  0.37236700  1.0
  O  O28  1  0.57672900  0.43797400  0.22116300  1.0
  O  O29  1  0.92327100  0.27883700  0.06202600  1.0
  O  O30  1  0.43797400  0.22116300  0.57672900  1.0
  O  O31  1  0.62763300  0.00770100  0.78639400  1.0
  O  O32  1  0.28639400  0.50770100  0.12763300  1.0
  O  O33  1  0.27883700  0.06202600  0.92327100  1.0
  O  O34  1  0.12763300  0.28639400  0.50770100  1.0
  O  O35  1  0.50770100  0.12763300  0.28639400  1.0

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