V3CrCo2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-774885 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

V3CrCo2(PO4)6

MP-ID

mp-774885

Elements

Sites

Density

3.3463

g/cm³

Volume

442.89

Å³

Cell a

8.5073

Cell b

8.5073

Cell c

8.5073

α Angle

60.77

β Angle

60.77

γ Angle

60.77

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
14.64	6.0496	2.9	(1,1,0)
20.64	4.3028	78.1	(1,0,-1)
20.89	4.2531	6.7	(2,1,1)
24.37	3.6519	100.0	(2,1,0)
25.40	3.5064	19.1	(2,0,0)
29.53	3.0248	7.4	(2,2,0)
32.07	2.7912	16.3	(2,0,-1)
32.95	2.7181	7.8	(2,1,-1)
33.27	2.6930	21.3	(2,1,3)
33.27	2.6930	42.5	(3,2,1)
36.16	2.4842	34.4	(2,-1,-1)
36.74	2.4462	1.8	(3,3,2)
38.65	2.3295	1.1	(3,2,0)
42.51	2.1265	9.2	(4,2,2)
44.09	2.0540	2.8	(3,1,-1)
44.40	2.0404	1.6	(4,2,1)
44.65	2.0297	3.2	(4,2,3)
44.65	2.0297	1.6	(4,3,2)
44.95	2.0165	4.7	(4,1,1)
47.70	1.9064	31.7	(4,3,1)
49.27	1.8496	4.3	(4,1,0)
49.95	1.8260	8.0	(2,0,4)
49.95	1.8260	16.0	(4,2,0)
53.04	1.7264	4.3	(4,4,4)

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Energy Properties

Formation Energy/atom

-2.45138

eV/atom

Energy/atom

-8.07403

eV/atom

Energy above Hull

0.0662

eV/atom

Uncorrected Energy

-7.3278

eV/atom

Volume/atom

12.30

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.4669

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028150

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

5.1716

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.146%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7151

smaller = more stable mixing

VEC

4.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.716

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabvldt aaaczhtl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774885

Reference Citation

The crystal structure and related material properties of V3CrCo2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-774885, 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_V3CrCo2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.50726384
_cell_length_b   8.50726384
_cell_length_c   8.50726429
_cell_angle_alpha   60.76600928
_cell_angle_beta   60.76600928
_cell_angle_gamma   60.76600885
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3CrCo2(PO4)6
_chemical_formula_sum   'V3 Cr1 Co2 P6 O24'
_cell_volume   442.88995168
_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  0.35727100  0.35727100  0.35727100  1.0
  V  V1  1  0.14220300  0.14220300  0.14220300  1.0
  V  V2  1  0.64264200  0.64264200  0.64264200  1.0
  Cr  Cr3  1  0.85862000  0.85862000  0.85862000  1.0
  Co  Co4  1  0.99959600  0.99959600  0.99959600  1.0
  Co  Co5  1  0.49942100  0.49942100  0.49942100  1.0
  P  P6  1  0.45842400  0.75025400  0.04249900  1.0
  P  P7  1  0.75025400  0.04249900  0.45842400  1.0
  P  P8  1  0.04249900  0.45842400  0.75025400  1.0
  P  P9  1  0.95698900  0.54365000  0.24975900  1.0
  P  P10  1  0.24975900  0.95698900  0.54365000  1.0
  P  P11  1  0.54365000  0.24975900  0.95698900  1.0
  O  O12  1  0.68824900  0.88065700  0.49571200  1.0
  O  O13  1  0.88065700  0.49571200  0.68824900  1.0
  O  O14  1  0.49571200  0.68824900  0.88065700  1.0
  O  O15  1  0.26033700  0.91236200  0.05871100  1.0
  O  O16  1  0.61595500  0.80954600  0.00900800  1.0
  O  O17  1  0.43794300  0.58571000  0.23899400  1.0
  O  O18  1  0.91236200  0.05871100  0.26033700  1.0
  O  O19  1  0.58571000  0.23899400  0.43794300  1.0
  O  O20  1  0.99545900  0.38210100  0.18847800  1.0
  O  O21  1  0.23899400  0.43794300  0.58571000  1.0
  O  O22  1  0.94366600  0.73897300  0.08893700  1.0
  O  O23  1  0.18847800  0.99545900  0.38210100  1.0
  O  O24  1  0.80954600  0.00900800  0.61595500  1.0
  O  O25  1  0.05871100  0.26033700  0.91236200  1.0
  O  O26  1  0.76093400  0.55854200  0.41421800  1.0
  O  O27  1  0.00900800  0.61595500  0.80954600  1.0
  O  O28  1  0.41421800  0.76093400  0.55854200  1.0
  O  O29  1  0.08893700  0.94366600  0.73897300  1.0
  O  O30  1  0.55854200  0.41421800  0.76093400  1.0
  O  O31  1  0.38210100  0.18847800  0.99545900  1.0
  O  O32  1  0.73897300  0.08893700  0.94366600  1.0
  O  O33  1  0.50147600  0.31554000  0.11718800  1.0
  O  O34  1  0.11718800  0.50147600  0.31554000  1.0
  O  O35  1  0.31554000  0.11718800  0.50147600  1.0

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