V3CoSn2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-774765 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

V3CoSn2(PO4)6

MP-ID

mp-774765

Elements

Sites

Density

3.5702

g/cm³

Volume

473.96

Å³

Cell a

8.9469

Cell b

8.9469

Cell c

8.9469

α Angle

57.22

β Angle

57.22

γ Angle

57.22

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
14.33	6.1828	16.5	(1,1,0)
19.88	4.4654	1.0	(2,1,1)
20.73	4.2840	34.0	(1,-1,0)
20.73	4.2840	68.0	(1,0,-1)
23.87	3.7275	2.2	(2,2,2)
23.96	3.7144	65.2	(2,1,0)
25.29	3.5213	18.8	(2,0,0)
25.29	3.5213	9.4	(0,0,2)
31.82	2.8120	100.0	(3,2,1)
32.17	2.7828	10.3	(2,0,-1)
32.93	2.7203	22.9	(2,1,-1)
34.28	2.6161	6.4	(3,2,3)
34.28	2.6161	3.2	(3,3,2)
35.82	2.5069	1.6	(3,0,1)
35.82	2.5069	3.1	(3,1,0)
36.32	2.4734	23.5	(2,-1,-1)
36.32	2.4734	11.7	(1,1,-2)
40.40	2.2327	10.1	(4,2,2)
42.03	2.1495	4.5	(4,3,2)
42.19	2.1420	5.2	(2,0,-2)
42.20	2.1413	3.5	(4,3,3)
42.91	2.1077	2.2	(4,2,1)
43.93	2.0609	7.6	(3,0,3)
43.93	2.0609	9.5	(4,1,1)

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Energy Properties

Formation Energy/atom

-2.45382

eV/atom

Energy/atom

-7.83294

eV/atom

Energy above Hull

0.0839

eV/atom

Uncorrected Energy

-7.1878

eV/atom

Volume/atom

13.17

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0064

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012670

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

1.8171

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.753%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6984

smaller = more stable mixing

VEC

4.389

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.652

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjtt aaadanyq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774765

Reference Citation

The crystal structure and related material properties of V3CoSn2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-774765, 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_V3CoSn2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.94686156
_cell_length_b   8.94686156
_cell_length_c   8.94686191
_cell_angle_alpha   57.21802593
_cell_angle_beta   57.21802593
_cell_angle_gamma   57.21803471
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3CoSn2(PO4)6
_chemical_formula_sum   'V3 Co1 Sn2 P6 O24'
_cell_volume   473.95568684
_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  0.64732300  0.64732300  0.64732300  1.0
  V  V1  1  0.85455300  0.85455300  0.85455300  1.0
  V  V2  1  0.35133900  0.35133900  0.35133900  1.0
  Co  Co3  1  0.14860100  0.14860100  0.14860100  1.0
  Sn  Sn4  1  0.00857200  0.00857200  0.00857200  1.0
  Sn  Sn5  1  0.49992900  0.49992900  0.49992900  1.0
  P  P6  1  0.53357400  0.96381800  0.24868900  1.0
  P  P7  1  0.24868900  0.53357400  0.96381800  1.0
  P  P8  1  0.96381800  0.24868900  0.53357400  1.0
  P  P9  1  0.03647800  0.74946800  0.46464100  1.0
  P  P10  1  0.74946800  0.46464100  0.03647800  1.0
  P  P11  1  0.46464100  0.03647800  0.74946800  1.0
  O  O12  1  0.28414600  0.50683200  0.12963900  1.0
  O  O13  1  0.12963900  0.28414600  0.50683200  1.0
  O  O14  1  0.50683200  0.12963900  0.28414600  1.0
  O  O15  1  0.72059600  0.93638000  0.07653000  1.0
  O  O16  1  0.36904000  0.98512000  0.22013600  1.0
  O  O17  1  0.56597700  0.77917900  0.42369600  1.0
  O  O18  1  0.07653000  0.72059600  0.93638000  1.0
  O  O19  1  0.42369600  0.56597700  0.77917900  1.0
  O  O20  1  0.00696100  0.78460600  0.63020800  1.0
  O  O21  1  0.77917900  0.42369600  0.56597700  1.0
  O  O22  1  0.05794200  0.92470400  0.27898900  1.0
  O  O23  1  0.78460600  0.63020800  0.00696100  1.0
  O  O24  1  0.22013600  0.36904000  0.98512000  1.0
  O  O25  1  0.93638000  0.07653000  0.72059600  1.0
  O  O26  1  0.22099700  0.57372500  0.43934800  1.0
  O  O27  1  0.98512000  0.22013600  0.36904000  1.0
  O  O28  1  0.57372500  0.43934800  0.22099700  1.0
  O  O29  1  0.92470400  0.27898900  0.05794200  1.0
  O  O30  1  0.43934800  0.22099700  0.57372500  1.0
  O  O31  1  0.63020800  0.00696100  0.78460600  1.0
  O  O32  1  0.27898900  0.05794200  0.92470400  1.0
  O  O33  1  0.49702000  0.87310300  0.70815200  1.0
  O  O34  1  0.87310300  0.70815200  0.49702000  1.0
  O  O35  1  0.70815200  0.49702000  0.87310300  1.0

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