V3Sb2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-773504 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

V3Sb2(PO4)6

MP-ID

mp-773504

Elements

Sites

Density

3.3312

g/cm³

Volume

481.61

Å³

Cell a

8.9804

Cell b

8.6267

Cell c

8.6267

α Angle

60.00

β Angle

61.29

γ Angle

61.29

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
11.84	7.4727	5.9	(1,0,0)
12.49	7.0877	8.8	(0,1,0)
14.25	6.2167	10.9	(1,1,0)
14.25	6.2167	21.8	(1,0,1)
19.80	4.4832	2.6	(1,0,-1)
19.80	4.4832	5.3	(1,-1,0)
20.59	4.3134	82.5	(0,1,-1)
23.14	3.8444	44.0	(2,1,0)
23.82	3.7357	100.0	(1,1,-1)
25.13	3.5439	30.3	(0,2,0)
28.72	3.1083	1.4	(2,2,0)
28.72	3.1083	2.9	(2,0,2)
30.37	2.9435	24.1	(2,0,-1)
31.16	2.8700	30.4	(1,0,-2)
31.68	2.8241	57.3	(2,1,-1)
31.94	2.8016	9.9	(0,2,-1)
32.70	2.7382	3.2	(1,2,-1)
32.70	2.7382	24.6	(2,3,1)
35.60	2.5218	7.4	(1,1,-2)
36.06	2.4909	1.2	(3,0,0)
36.07	2.4903	38.7	(1,3,0)
36.97	2.4313	6.5	(3,2,0)
36.97	2.4313	3.2	(3,0,2)
37.65	2.3894	2.3	(2,2,-1)

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Energy Properties

Formation Energy/atom

-2.40481

eV/atom

Energy/atom

-7.74063

eV/atom

Energy above Hull

0.1268

eV/atom

Uncorrected Energy

-7.1238

eV/atom

Volume/atom

13.76

Å³

c/a Ratio

0.9606

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.1034

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004370

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.686

Element Family

Metalloid-Nonmetal

Solute Fraction

0.314

Interstitial Fraction

0.171

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9352

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7751

J/mol·K

Ω Parameter

1.5609

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.021%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6765

smaller = more stable mixing

VEC

4.314

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.647

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6746

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhpa aaaefyzk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-773504

Reference Citation

The crystal structure and related material properties of V3Sb2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-773504, 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_V3Sb2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.98041835
_cell_length_b   8.62670656
_cell_length_c   8.62670626
_cell_angle_alpha   60.00000333
_cell_angle_beta   61.29458502
_cell_angle_gamma   61.29457810
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3Sb2(PO4)6
_chemical_formula_sum   'V3 Sb2 P6 O24'
_cell_volume   481.61296344
_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  0.05214300  0.64928500  0.64928500  1.0
  V  V1  1  0.42431200  0.85856300  0.85856300  1.0
  V  V2  1  0.00270800  0.33243100  0.33243100  1.0
  Sb  Sb3  1  0.89575600  0.03474800  0.03474800  1.0
  Sb  Sb4  1  0.55348000  0.48217300  0.48217300  1.0
  P  P5  1  0.26985900  0.25643300  0.54980600  1.0
  P  P6  1  0.26985900  0.92390100  0.25643300  1.0
  P  P7  1  0.26985900  0.54980600  0.92390100  1.0
  P  P8  1  0.74035700  0.47810200  0.04167900  1.0
  P  P9  1  0.74035700  0.04167900  0.73986200  1.0
  P  P10  1  0.74035700  0.73986200  0.47810200  1.0
  O  O11  1  0.10925800  0.10928000  0.29336800  1.0
  O  O12  1  0.10925800  0.48809500  0.10928000  1.0
  O  O13  1  0.10925800  0.29336800  0.48809500  1.0
  O  O14  1  0.27170700  0.06234800  0.71257800  1.0
  O  O15  1  0.44145400  0.27396200  0.39538400  1.0
  O  O16  1  0.19518600  0.40095900  0.64796900  1.0
  O  O17  1  0.27170700  0.95336700  0.06234800  1.0
  O  O18  1  0.19518600  0.75588600  0.40095900  1.0
  O  O19  1  0.56554000  0.63488500  0.02102700  1.0
  O  O20  1  0.19518600  0.64796900  0.75588600  1.0
  O  O21  1  0.74414900  0.29742300  0.03887100  1.0
  O  O22  1  0.56554000  0.02102700  0.77854800  1.0
  O  O23  1  0.44145400  0.88919900  0.27396200  1.0
  O  O24  1  0.27170700  0.71257800  0.95336700  1.0
  O  O25  1  0.75597000  0.42752000  0.23864000  1.0
  O  O26  1  0.44145400  0.39538400  0.88919900  1.0
  O  O27  1  0.75597000  0.23864000  0.57787000  1.0
  O  O28  1  0.74414900  0.03887100  0.91955800  1.0
  O  O29  1  0.75597000  0.57787000  0.42752000  1.0
  O  O30  1  0.56554000  0.77854800  0.63488500  1.0
  O  O31  1  0.74414900  0.91955800  0.29742300  1.0
  O  O32  1  0.90633000  0.66151400  0.53386600  1.0
  O  O33  1  0.90633000  0.53386600  0.89828800  1.0
  O  O34  1  0.90633000  0.89828800  0.66151400  1.0

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