V5Co(PO4)6

High-Entropy Materials HEA

MP-ID: mp-790064 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

V5Co(PO4)6

MP-ID

mp-790064

Elements

Sites

Density

3.2701

g/cm³

Volume

448.63

Å³

Cell a

8.5324

Cell b

8.5324

Cell c

8.5324

α Angle

60.95

β Angle

60.95

γ Angle

60.95

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
20.52	4.3272	44.5	(1,0,-1)
20.52	4.3272	22.2	(1,-1,0)
20.83	4.2653	9.9	(2,1,1)
24.26	3.6684	100.0	(2,1,0)
25.27	3.5246	13.6	(2,0,0)
29.40	3.0377	8.6	(2,2,0)
31.88	2.8068	10.4	(2,0,-1)
31.88	2.8068	5.2	(2,-1,0)
32.77	2.7328	3.3	(2,1,-1)
33.16	2.7015	40.2	(3,1,2)
33.16	2.7015	20.1	(3,2,1)
35.95	2.4983	32.3	(2,-1,-1)
36.13	2.4862	3.6	(3,1,0)
38.48	2.3397	1.6	(3,2,0)
42.38	2.1327	2.3	(2,2,4)
42.38	2.1327	4.7	(4,2,2)
43.84	2.0649	1.7	(3,1,-1)
44.23	2.0480	1.3	(4,2,1)
44.53	2.0347	4.3	(4,3,2)
44.75	2.0251	4.2	(4,1,1)
47.53	1.9130	17.0	(4,1,3)
47.53	1.9130	8.5	(4,3,1)
49.01	1.8586	4.9	(4,1,0)
49.43	1.8439	2.2	(2,2,-2)

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Energy Properties

Formation Energy/atom

-2.51149

eV/atom

Energy/atom

-8.17251

eV/atom

Energy above Hull

0.1064

eV/atom

Uncorrected Energy

-7.4329

eV/atom

Volume/atom

12.46

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.9588

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028890

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

0.9427

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8372

J/mol·K

Ω Parameter

2.3387

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.842%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7280

smaller = more stable mixing

VEC

4.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.480

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6800

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwctw aaaczfbm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-790064

Reference Citation

The crystal structure and related material properties of V5Co(PO4)6 were obtained from the Materials Project database (MP-ID: mp-790064, 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_V5Co(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.53241061
_cell_length_b   8.53241061
_cell_length_c   8.53241148
_cell_angle_alpha   60.94848039
_cell_angle_beta   60.94848039
_cell_angle_gamma   60.94848094
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V5Co(PO4)6
_chemical_formula_sum   'V5 Co1 P6 O24'
_cell_volume   448.62572020
_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  0.99746200  0.99746200  0.99746200  1.0
  V  V1  1  0.35507000  0.35507000  0.35507000  1.0
  V  V2  1  0.49955600  0.49955600  0.49955600  1.0
  V  V3  1  0.14225100  0.14225100  0.14225100  1.0
  V  V4  1  0.64481800  0.64481800  0.64481800  1.0
  Co  Co5  1  0.85420200  0.85420200  0.85420200  1.0
  P  P6  1  0.45519000  0.75037500  0.04452500  1.0
  P  P7  1  0.75037500  0.04452500  0.45519000  1.0
  P  P8  1  0.04452500  0.45519000  0.75037500  1.0
  P  P9  1  0.95645700  0.54520200  0.25082100  1.0
  P  P10  1  0.25082100  0.95645700  0.54520200  1.0
  P  P11  1  0.54520200  0.25082100  0.95645700  1.0
  O  O12  1  0.67985600  0.88404400  0.50288800  1.0
  O  O13  1  0.88404400  0.50288800  0.67985600  1.0
  O  O14  1  0.50288800  0.67985600  0.88404400  1.0
  O  O15  1  0.25402500  0.90495100  0.05474400  1.0
  O  O16  1  0.60471300  0.81570800  0.01500800  1.0
  O  O17  1  0.43262000  0.58655900  0.24297500  1.0
  O  O18  1  0.90495100  0.05474400  0.25402500  1.0
  O  O19  1  0.58655900  0.24297500  0.43262000  1.0
  O  O20  1  0.99366500  0.38889000  0.18699900  1.0
  O  O21  1  0.24297500  0.43262000  0.58655900  1.0
  O  O22  1  0.94886000  0.74219000  0.09727200  1.0
  O  O23  1  0.18699900  0.99366500  0.38889000  1.0
  O  O24  1  0.81570800  0.01500800  0.60471300  1.0
  O  O25  1  0.05474400  0.25402500  0.90495100  1.0
  O  O26  1  0.75804100  0.56196400  0.41440700  1.0
  O  O27  1  0.01500800  0.60471300  0.81570800  1.0
  O  O28  1  0.41440700  0.75804100  0.56196400  1.0
  O  O29  1  0.09727200  0.94886000  0.74219000  1.0
  O  O30  1  0.56196400  0.41440700  0.75804100  1.0
  O  O31  1  0.38889000  0.18699900  0.99366500  1.0
  O  O32  1  0.74219000  0.09727200  0.94886000  1.0
  O  O33  1  0.49304000  0.32724300  0.11342900  1.0
  O  O34  1  0.11342900  0.49304000  0.32724300  1.0
  O  O35  1  0.32724300  0.11342900  0.49304000  1.0

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