V2Co(PO4)3

High-Entropy Materials HEA

MP-ID: mp-771692 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

V2Co(PO4)3

MP-ID

mp-771692

Elements

Sites

Density

3.3245

g/cm³

Volume

445.28

Å³

Cell a

8.5421

Cell b

8.5421

Cell c

8.5421

α Angle

60.46

β Angle

60.46

γ Angle

60.46

Space Group

R-3c

Point Group

-3m

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
14.62	6.0607	2.7	(1,1,0)
20.65	4.3004	74.9	(1,0,-1)
20.80	4.2709	5.5	(2,1,1)
24.34	3.6570	100.0	(2,1,0)
25.40	3.5072	18.9	(2,0,0)
29.48	3.0304	7.2	(2,2,0)
32.08	2.7900	16.4	(2,0,-1)
32.96	2.7180	7.6	(2,1,-1)
33.14	2.7030	64.7	(3,2,1)
36.18	2.4829	33.4	(2,-1,-1)
36.52	2.4602	1.5	(3,3,2)
42.32	2.1354	8.7	(4,2,2)
44.09	2.0542	2.7	(3,1,-1)
44.27	2.0461	1.5	(4,2,1)
44.42	2.0397	4.7	(4,3,2)
44.87	2.0202	4.9	(3,3,0)
47.54	1.9126	30.7	(4,3,1)
49.22	1.8512	2.8	(4,1,0)
49.22	1.8512	1.4	(4,0,1)
49.74	1.8331	1.4	(2,2,-2)
49.87	1.8285	24.3	(4,2,0)
52.68	1.7376	4.5	(4,4,4)
54.02	1.6976	2.4	(4,3,0)
54.02	1.6976	1.2	(4,0,3)

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Energy Properties

Formation Energy/atom

-2.37187

eV/atom

Energy/atom

-7.97871

eV/atom

Energy above Hull

0.1631

eV/atom

Uncorrected Energy

-7.2408

eV/atom

Volume/atom

12.37

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5021

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.001130

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

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

3.1188

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.435%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7166

smaller = more stable mixing

VEC

4.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.117

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhtw aaaczbvm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771692

Reference Citation

The crystal structure and related material properties of V2Co(PO4)3 were obtained from the Materials Project database (MP-ID: mp-771692, 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_V2Co(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.54212563
_cell_length_b   8.54212563
_cell_length_c   8.54212581
_cell_angle_alpha   60.45547646
_cell_angle_beta   60.45547646
_cell_angle_gamma   60.45547281
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2Co(PO4)3
_chemical_formula_sum   'V4 Co2 P6 O24'
_cell_volume   445.27857633
_cell_formula_units_Z   2
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  0.35706500  0.35706500  0.35706500  1.0
  V  V1  1  0.85706500  0.85706500  0.85706500  1.0
  V  V2  1  0.14293500  0.14293500  0.14293500  1.0
  V  V3  1  0.64293500  0.64293500  0.64293500  1.0
  Co  Co4  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co5  1  0.50000000  0.50000000  0.50000000  1.0
  P  P6  1  0.75000000  0.04259800  0.45740200  1.0
  P  P7  1  0.04259800  0.45740200  0.75000000  1.0
  P  P8  1  0.45740200  0.75000000  0.04259800  1.0
  P  P9  1  0.54259800  0.25000000  0.95740200  1.0
  P  P10  1  0.95740200  0.54259800  0.25000000  1.0
  P  P11  1  0.25000000  0.95740200  0.54259800  1.0
  O  O12  1  0.88281100  0.49476800  0.68925500  1.0
  O  O13  1  0.49476800  0.68925500  0.88281100  1.0
  O  O14  1  0.68925500  0.88281100  0.49476800  1.0
  O  O15  1  0.91326200  0.05764600  0.26111400  1.0
  O  O16  1  0.81074500  0.00523200  0.61718900  1.0
  O  O17  1  0.58673800  0.23888600  0.44235400  1.0
  O  O18  1  0.05764600  0.26111400  0.91326200  1.0
  O  O19  1  0.23888600  0.44235400  0.58673800  1.0
  O  O20  1  0.38281100  0.18925500  0.99476800  1.0
  O  O21  1  0.44235400  0.58673800  0.23888600  1.0
  O  O22  1  0.73888600  0.08673800  0.94235400  1.0
  O  O23  1  0.99476800  0.38281100  0.18925500  1.0
  O  O24  1  0.00523200  0.61718900  0.81074500  1.0
  O  O25  1  0.26111400  0.91326200  0.05764600  1.0
  O  O26  1  0.55764600  0.41326200  0.76111400  1.0
  O  O27  1  0.61718900  0.81074500  0.00523200  1.0
  O  O28  1  0.76111400  0.55764600  0.41326200  1.0
  O  O29  1  0.94235400  0.73888600  0.08673800  1.0
  O  O30  1  0.41326200  0.76111400  0.55764600  1.0
  O  O31  1  0.18925500  0.99476800  0.38281100  1.0
  O  O32  1  0.08673800  0.94235400  0.73888600  1.0
  O  O33  1  0.31074500  0.11718900  0.50523200  1.0
  O  O34  1  0.50523200  0.31074500  0.11718900  1.0
  O  O35  1  0.11718900  0.50523200  0.31074500  1.0

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