VCo(PO4)2

High-Entropy Materials HEA

MP-ID: mp-776006 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

VCo(PO4)2

MP-ID

mp-776006

Elements

Sites

Density

3.4438

g/cm³

Volume

289.13

Å³

Cell a

9.9177

Cell b

5.9594

Cell c

4.8924

α Angle

90.00

β Angle

89.23

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

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
8.92	9.9168	2.1	(1,0,0)
17.89	4.9584	97.8	(2,0,0)
20.13	4.4107	45.9	(1,0,1)
20.35	4.3641	76.0	(1,0,-1)
23.34	3.8116	21.0	(2,1,0)
23.34	3.8116	21.0	(2,-1,0)
23.53	3.7812	4.0	(0,1,-1)
23.53	3.7812	4.0	(0,1,1)
25.12	3.5453	25.8	(1,-1,1)
25.12	3.5453	25.8	(1,1,1)
25.29	3.5210	32.0	(1,1,-1)
25.30	3.5210	32.0	(1,-1,-1)
25.41	3.5059	12.6	(2,0,1)
25.75	3.4594	5.3	(2,0,-1)
29.56	3.0218	4.9	(2,1,1)
29.56	3.0218	4.9	(2,-1,1)
29.86	2.9919	4.2	(2,1,-1)
29.86	2.9918	4.2	(2,-1,-1)
29.99	2.9797	100.0	(0,2,0)
32.49	2.7561	6.5	(3,0,1)
32.90	2.7221	7.2	(3,0,-1)
35.14	2.5540	2.0	(2,2,0)
35.14	2.5540	2.0	(2,-2,0)
35.90	2.5015	36.6	(3,1,1)

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Energy Properties

Formation Energy/atom

-2.40960

eV/atom

Energy/atom

-7.96227

eV/atom

Energy above Hull

0.0426

eV/atom

Uncorrected Energy

-7.2261

eV/atom

Volume/atom

12.05

Å³

c/a Ratio

0.4933

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.013830

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

0.9831

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1734

J/mol·K

Ω Parameter

5.1343

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.015%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7049

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.666

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabukec aaaeipsp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776006

Reference Citation

The crystal structure and related material properties of VCo(PO4)2 were obtained from the Materials Project database (MP-ID: mp-776006, 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_VCo(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.91768758
_cell_length_b   5.95944000
_cell_length_c   4.89240309
_cell_angle_alpha   90.00065436
_cell_angle_beta   89.23440023
_cell_angle_gamma   89.99900494
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCo(PO4)2
_chemical_formula_sum   'V2 Co2 P4 O16'
_cell_volume   289.13411304
_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  0.22518600  0.74996900  0.48163400  1.0
  V  V1  1  0.77487900  0.24995000  0.51845700  1.0
  Co  Co2  1  0.26707000  0.25001100  0.96349900  1.0
  Co  Co3  1  0.73317000  0.75002600  0.03760200  1.0
  P  P4  1  0.09606900  0.24999000  0.42367100  1.0
  P  P5  1  0.39937900  0.74998900  0.90006700  1.0
  P  P6  1  0.60059600  0.25002400  0.09953400  1.0
  P  P7  1  0.90419200  0.75000200  0.57670100  1.0
  O  O8  1  0.05952700  0.75002300  0.65395300  1.0
  O  O9  1  0.10556700  0.25000900  0.73005000  1.0
  O  O10  1  0.16368100  0.04356800  0.27889800  1.0
  O  O11  1  0.16368300  0.45640600  0.27889600  1.0
  O  O12  1  0.32558400  0.94820700  0.74523200  1.0
  O  O13  1  0.32558700  0.55173200  0.74527200  1.0
  O  O14  1  0.35985600  0.74998500  0.20875600  1.0
  O  O15  1  0.45048400  0.25001000  0.13442900  1.0
  O  O16  1  0.54943900  0.75001500  0.86479200  1.0
  O  O17  1  0.64005900  0.24998800  0.79092700  1.0
  O  O18  1  0.67423900  0.05174900  0.25438000  1.0
  O  O19  1  0.67423700  0.44827200  0.25440400  1.0
  O  O20  1  0.83607900  0.54368500  0.72092000  1.0
  O  O21  1  0.83609700  0.95635300  0.72092400  1.0
  O  O22  1  0.89480300  0.75002700  0.27019500  1.0
  O  O23  1  0.94053900  0.25000900  0.34680600  1.0

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