V3FeSn2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-850580 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

V3FeSn2(PO4)6

MP-ID

mp-850580

Elements

Sites

Density

3.4991

g/cm³

Volume

482.12

Å³

Cell a

9.0017

Cell b

9.0017

Cell c

9.0017

α Angle

57.17

β Angle

57.17

γ Angle

57.17

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
14.24	6.2179	23.7	(1,1,0)
19.76	4.4925	1.8	(2,1,1)
20.62	4.3068	96.4	(1,0,-1)
20.62	4.3068	48.2	(1,-1,0)
23.72	3.7517	3.2	(2,2,2)
23.82	3.7352	96.4	(2,1,0)
25.15	3.5405	40.3	(2,0,0)
31.63	2.8289	100.0	(3,2,1)
31.63	2.8289	50.0	(3,1,2)
31.99	2.7976	14.5	(2,0,-1)
32.74	2.7350	33.3	(2,1,-1)
34.05	2.6327	13.3	(3,3,2)
35.62	2.5208	7.7	(3,1,0)
36.12	2.4865	51.6	(2,-1,-1)
40.14	2.2462	14.7	(4,2,2)
41.76	2.1628	5.6	(4,3,2)
41.92	2.1550	5.6	(4,3,3)
41.96	2.1534	7.4	(2,0,-2)
42.65	2.1200	2.6	(4,2,1)
43.67	2.0726	25.7	(4,1,1)
43.73	2.0698	3.4	(3,1,-1)
44.53	2.0348	5.4	(3,0,-1)
45.55	1.9916	40.3	(4,3,1)
46.78	1.9418	2.2	(3,2,-1)

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Energy Properties

Formation Energy/atom

-2.49536

eV/atom

Energy/atom

-7.91160

eV/atom

Energy above Hull

0.0592

eV/atom

Uncorrected Energy

-7.2493

eV/atom

Volume/atom

13.39

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018670

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

1.1998

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.787%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7006

smaller = more stable mixing

VEC

4.361

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.511

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwxpl aaadzvud

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850580

Reference Citation

The crystal structure and related material properties of V3FeSn2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-850580, 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_V3FeSn2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.00172008
_cell_length_b   9.00172008
_cell_length_c   9.00172032
_cell_angle_alpha   57.16733841
_cell_angle_beta   57.16733841
_cell_angle_gamma   57.16733447
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3FeSn2(PO4)6
_chemical_formula_sum   'V3 Fe1 Sn2 P6 O24'
_cell_volume   482.11677101
_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  0.35196800  0.35196800  0.35196800  1.0
  V  V1  1  0.14708200  0.14708200  0.14708200  1.0
  V  V2  1  0.64841400  0.64841400  0.64841400  1.0
  Fe  Fe3  1  0.85044200  0.85044200  0.85044200  1.0
  Sn  Sn4  1  0.99584500  0.99584500  0.99584500  1.0
  Sn  Sn5  1  0.49981000  0.49981000  0.49981000  1.0
  P  P6  1  0.03778200  0.46258800  0.75002400  1.0
  P  P7  1  0.46258800  0.75002400  0.03778200  1.0
  P  P8  1  0.75002400  0.03778200  0.46258800  1.0
  P  P9  1  0.25114700  0.96368400  0.53639900  1.0
  P  P10  1  0.53639900  0.25114700  0.96368400  1.0
  P  P11  1  0.96368400  0.53639900  0.25114700  1.0
  O  O12  1  0.49031500  0.71813100  0.87054700  1.0
  O  O13  1  0.71813100  0.87054700  0.49031500  1.0
  O  O14  1  0.87054700  0.49031500  0.71813100  1.0
  O  O15  1  0.06432400  0.27865600  0.92328500  1.0
  O  O16  1  0.01433300  0.62776000  0.77771800  1.0
  O  O17  1  0.22112300  0.43413800  0.57442900  1.0
  O  O18  1  0.27865600  0.92328500  0.06432400  1.0
  O  O19  1  0.43413800  0.57442900  0.22112300  1.0
  O  O20  1  0.21760200  0.99155100  0.37108700  1.0
  O  O21  1  0.57442900  0.22112300  0.43413800  1.0
  O  O22  1  0.07760900  0.94268600  0.72017100  1.0
  O  O23  1  0.37108700  0.21760200  0.99155100  1.0
  O  O24  1  0.62776000  0.77771800  0.01433300  1.0
  O  O25  1  0.92328500  0.06432400  0.27865600  1.0
  O  O26  1  0.42556400  0.77943200  0.56201100  1.0
  O  O27  1  0.77771800  0.01433300  0.62776000  1.0
  O  O28  1  0.56201100  0.42556400  0.77943200  1.0
  O  O29  1  0.72017100  0.07760900  0.94268600  1.0
  O  O30  1  0.77943200  0.56201100  0.42556400  1.0
  O  O31  1  0.99155100  0.37108700  0.21760200  1.0
  O  O32  1  0.94268600  0.72017100  0.07760900  1.0
  O  O33  1  0.12846600  0.50419000  0.28970400  1.0
  O  O34  1  0.28970400  0.12846600  0.50419000  1.0
  O  O35  1  0.50419000  0.28970400  0.12846600  1.0

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