V3Fe2Sb(PO4)6

High-Entropy Materials HEA

MP-ID: mp-774608 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

V3Fe2Sb(PO4)6

MP-ID

mp-774608

Elements

Sites

Density

3.4354

g/cm³

Volume

462.14

Å³

Cell a

8.6402

Cell b

8.6402

Cell c

8.6402

α Angle

60.59

β Angle

60.59

γ Angle

60.59

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
12.46	7.1066	13.1	(1,0,0)
12.60	7.0232	4.7	(1,1,1)
14.43	6.1362	9.4	(1,1,0)
20.38	4.3584	100.0	(1,0,-1)
20.56	4.3197	19.6	(2,1,1)
23.95	3.7153	3.3	(1,1,-1)
24.03	3.7033	98.2	(2,1,0)
24.19	3.6795	4.2	(2,2,1)
25.06	3.5533	15.6	(2,0,0)
25.36	3.5116	1.2	(2,2,2)
29.11	3.0681	15.3	(2,2,0)
31.65	2.8274	18.1	(2,0,-1)
31.83	2.8115	2.0	(3,1,1)
32.01	2.7959	1.9	(3,2,2)
32.51	2.7540	7.4	(2,1,-1)
32.75	2.7345	72.9	(3,2,1)
35.68	2.5163	42.9	(2,-1,-1)
35.79	2.5088	6.7	(3,1,0)
36.12	2.4867	3.6	(3,3,2)
37.98	2.3689	1.5	(2,-1,2)
38.09	2.3626	3.3	(3,2,0)
41.44	2.1792	2.9	(2,0,-2)
41.82	2.1599	11.6	(4,2,2)
43.43	2.0834	1.1	(2,1,-2)

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Energy Properties

Formation Energy/atom

-2.46303

eV/atom

Energy/atom

-8.00650

eV/atom

Energy above Hull

0.0637

eV/atom

Uncorrected Energy

-7.2815

eV/atom

Volume/atom

12.84

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.0032

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.030300

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

1.1985

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.136%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7026

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.854

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjrq aaadzlle

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774608

Reference Citation

The crystal structure and related material properties of V3Fe2Sb(PO4)6 were obtained from the Materials Project database (MP-ID: mp-774608, 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_V3Fe2Sb(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.64016846
_cell_length_b   8.64016846
_cell_length_c   8.64016866
_cell_angle_alpha   60.58748395
_cell_angle_beta   60.58748395
_cell_angle_gamma   60.58748631
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3Fe2Sb(PO4)6
_chemical_formula_sum   'V3 Fe2 Sb1 P6 O24'
_cell_volume   462.14324119
_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  0.35703500  0.35703500  0.35703500  1.0
  V  V1  1  0.14291800  0.14291800  0.14291800  1.0
  V  V2  1  0.64121800  0.64121800  0.64121800  1.0
  Fe  Fe3  1  0.00499700  0.00499700  0.00499700  1.0
  Fe  Fe4  1  0.49949800  0.49949800  0.49949800  1.0
  Sb  Sb5  1  0.85733700  0.85733700  0.85733700  1.0
  P  P6  1  0.74681300  0.04388100  0.45498000  1.0
  P  P7  1  0.04388100  0.45498000  0.74681300  1.0
  P  P8  1  0.45498000  0.74681300  0.04388100  1.0
  P  P9  1  0.53939100  0.25201700  0.95653700  1.0
  P  P10  1  0.95653700  0.53939100  0.25201700  1.0
  P  P11  1  0.25201700  0.95653700  0.53939100  1.0
  O  O12  1  0.88565900  0.49984200  0.68654600  1.0
  O  O13  1  0.49984200  0.68654600  0.88565900  1.0
  O  O14  1  0.68654600  0.88565900  0.49984200  1.0
  O  O15  1  0.90930200  0.05866400  0.26294500  1.0
  O  O16  1  0.81223000  0.00996000  0.61426900  1.0
  O  O17  1  0.59004900  0.23862500  0.44309200  1.0
  O  O18  1  0.05866400  0.26294500  0.90930200  1.0
  O  O19  1  0.23862500  0.44309200  0.59004900  1.0
  O  O20  1  0.38902700  0.18359100  0.99415000  1.0
  O  O21  1  0.44309200  0.59004900  0.23862500  1.0
  O  O22  1  0.74202200  0.08428700  0.94185400  1.0
  O  O23  1  0.99415000  0.38902700  0.18359100  1.0
  O  O24  1  0.00996000  0.61426900  0.81223000  1.0
  O  O25  1  0.26294500  0.90930200  0.05866400  1.0
  O  O26  1  0.56263000  0.40580000  0.75914900  1.0
  O  O27  1  0.61426900  0.81223000  0.00996000  1.0
  O  O28  1  0.75914900  0.56263000  0.40580000  1.0
  O  O29  1  0.94185400  0.74202200  0.08428700  1.0
  O  O30  1  0.40580000  0.75914900  0.56263000  1.0
  O  O31  1  0.18359100  0.99415000  0.38902700  1.0
  O  O32  1  0.08428700  0.94185400  0.74202200  1.0
  O  O33  1  0.30809300  0.11218700  0.50941000  1.0
  O  O34  1  0.50941000  0.30809300  0.11218700  1.0
  O  O35  1  0.11218700  0.50941000  0.30809300  1.0

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