V2Fe3Sn(PO4)6

High-Entropy Materials HEA

MP-ID: mp-774750 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

V2Fe3Sn(PO4)6

MP-ID

mp-774750

Elements

Sites

Density

3.4978

g/cm³

Volume

454.78

Å³

Cell a

8.5770

Cell b

8.5770

Cell c

8.5770

α Angle

60.86

β Angle

60.86

γ Angle

60.86

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
12.51	7.0781	7.6	(1,0,0)
12.72	6.9574	2.8	(1,1,1)
14.51	6.1031	6.0	(1,1,0)
20.45	4.3439	100.0	(1,0,-1)
20.72	4.2878	26.5	(2,1,1)
24.04	3.7023	2.5	(1,1,-1)
24.15	3.6847	94.1	(2,1,0)
24.39	3.6502	2.8	(2,2,1)
25.16	3.5390	9.6	(2,0,0)
25.61	3.4787	1.3	(2,2,2)
29.27	3.0516	16.5	(2,2,0)
31.76	2.8177	15.2	(2,0,-1)
32.03	2.7946	1.2	(3,1,1)
32.29	2.7720	1.3	(3,2,2)
32.64	2.7437	3.2	(2,1,-1)
32.99	2.7153	26.4	(3,2,1)
32.99	2.7153	52.7	(3,1,2)
35.80	2.5080	45.8	(2,-1,-1)
35.97	2.4970	11.3	(3,1,0)
36.45	2.4650	1.4	(3,3,2)
38.14	2.3594	1.5	(2,2,-1)
38.30	2.3502	1.1	(3,2,0)
38.30	2.3502	2.3	(3,0,2)
41.58	2.1720	3.2	(2,0,-2)

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Energy Properties

Formation Energy/atom

-2.42267

eV/atom

Energy/atom

-7.94576

eV/atom

Energy above Hull

0.0642

eV/atom

Uncorrected Energy

-7.2053

eV/atom

Volume/atom

12.63

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.9995

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.043980

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

1.0361

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6144

J/mol·K

Ω Parameter

0.9877

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.172%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6963

smaller = more stable mixing

VEC

4.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.276

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzqdi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774750

Reference Citation

The crystal structure and related material properties of V2Fe3Sn(PO4)6 were obtained from the Materials Project database (MP-ID: mp-774750, 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_V2Fe3Sn(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.57698881
_cell_length_b   8.57698881
_cell_length_c   8.57698845
_cell_angle_alpha   60.85680117
_cell_angle_beta   60.85680117
_cell_angle_gamma   60.85679569
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2Fe3Sn(PO4)6
_chemical_formula_sum   'V2 Fe3 Sn1 P6 O24'
_cell_volume   454.77771228
_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  0.99669800  0.99669800  0.99669800  1.0
  V  V1  1  0.50102300  0.50102300  0.50102300  1.0
  Fe  Fe2  1  0.64666700  0.64666700  0.64666700  1.0
  Fe  Fe3  1  0.85289500  0.85289500  0.85289500  1.0
  Fe  Fe4  1  0.35446200  0.35446200  0.35446200  1.0
  Sn  Sn5  1  0.14507600  0.14507600  0.14507600  1.0
  P  P6  1  0.55070300  0.95073000  0.25250500  1.0
  P  P7  1  0.25250500  0.55070300  0.95073000  1.0
  P  P8  1  0.95073000  0.25250500  0.55070300  1.0
  P  P9  1  0.04700900  0.74601000  0.45736600  1.0
  P  P10  1  0.74601000  0.45736600  0.04700900  1.0
  P  P11  1  0.45736600  0.04700900  0.74601000  1.0
  O  O12  1  0.31749700  0.50302700  0.10996700  1.0
  O  O13  1  0.10996700  0.31749700  0.50302700  1.0
  O  O14  1  0.50302700  0.10996700  0.31749700  1.0
  O  O15  1  0.74595900  0.93723000  0.09209100  1.0
  O  O16  1  0.39698000  0.98407100  0.18419600  1.0
  O  O17  1  0.56528800  0.75343000  0.40952300  1.0
  O  O18  1  0.09209100  0.74595900  0.93723000  1.0
  O  O19  1  0.40952300  0.56528800  0.75343000  1.0
  O  O20  1  0.00522300  0.81887100  0.60868500  1.0
  O  O21  1  0.75343000  0.40952300  0.56528800  1.0
  O  O22  1  0.05980000  0.90666500  0.25579700  1.0
  O  O23  1  0.81887100  0.60868500  0.00522300  1.0
  O  O24  1  0.18419600  0.39698000  0.98407100  1.0
  O  O25  1  0.93723000  0.09209100  0.74595900  1.0
  O  O26  1  0.24553000  0.59076300  0.44017500  1.0
  O  O27  1  0.98407100  0.18419600  0.39698000  1.0
  O  O28  1  0.59076300  0.44017500  0.24553000  1.0
  O  O29  1  0.90666500  0.25579700  0.05980000  1.0
  O  O30  1  0.44017500  0.24553000  0.59076300  1.0
  O  O31  1  0.60868500  0.00522300  0.81887100  1.0
  O  O32  1  0.25579700  0.05980000  0.90666500  1.0
  O  O33  1  0.49593000  0.89172100  0.68043900  1.0
  O  O34  1  0.89172100  0.68043900  0.49593000  1.0
  O  O35  1  0.68043900  0.49593000  0.89172100  1.0

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