V3Fe2Co(PO4)6

High-Entropy Materials HEA

MP-ID: mp-768464 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

V3Fe2Co(PO4)6

MP-ID

mp-768464

Elements

Sites

Density

3.3744

g/cm³

Volume

439.59

Å³

Cell a

8.4829

Cell b

8.4829

Cell c

8.4829

α Angle

60.82

β Angle

60.82

γ Angle

60.82

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
14.68	6.0345	2.1	(1,1,0)
20.69	4.2937	82.3	(1,0,-1)
20.95	4.2408	8.9	(2,1,1)
24.43	3.6430	100.0	(2,1,0)
25.46	3.4985	19.0	(2,0,0)
29.61	3.0172	9.2	(2,2,0)
32.14	2.7852	17.4	(2,0,-1)
33.03	2.7122	2.3	(2,1,-1)
33.03	2.7122	4.6	(2,-1,1)
33.37	2.6854	42.3	(3,2,1)
33.37	2.6854	21.2	(3,1,2)
36.24	2.4790	34.5	(2,-1,-1)
36.39	2.4687	1.3	(3,1,0)
36.86	2.4385	1.9	(3,3,2)
38.75	2.3237	1.2	(3,2,0)
42.09	2.1469	1.1	(2,0,-2)
42.64	2.1204	9.5	(4,2,2)
44.19	2.0495	3.0	(3,1,-1)
44.52	2.0350	1.3	(4,2,1)
44.79	2.0236	4.8	(4,3,2)
45.07	2.0115	4.7	(3,3,0)
47.84	1.9012	32.8	(4,3,1)
49.39	1.8453	4.7	(4,1,0)
49.84	1.8298	1.7	(2,2,-2)

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Energy Properties

Formation Energy/atom

-2.44157

eV/atom

Energy/atom

-8.06849

eV/atom

Energy above Hull

0.0599

eV/atom

Uncorrected Energy

-7.2980

eV/atom

Volume/atom

12.21

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.8318

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.036020

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

1.5187

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.100%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7092

smaller = more stable mixing

VEC

4.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.388

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabvjel aaaczdix

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-768464

Reference Citation

The crystal structure and related material properties of V3Fe2Co(PO4)6 were obtained from the Materials Project database (MP-ID: mp-768464, 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_V3Fe2Co(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.48289733
_cell_length_b   8.48289733
_cell_length_c   8.48289734
_cell_angle_alpha   60.81662765
_cell_angle_beta   60.81662765
_cell_angle_gamma   60.81662626
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3Fe2Co(PO4)6
_chemical_formula_sum   'V3 Fe2 Co1 P6 O24'
_cell_volume   439.58546761
_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  0.35776000  0.35776000  0.35776000  1.0
  V  V1  1  0.14146200  0.14146200  0.14146200  1.0
  V  V2  1  0.64287200  0.64287200  0.64287200  1.0
  Fe  Fe3  1  0.99840700  0.99840700  0.99840700  1.0
  Fe  Fe4  1  0.49864800  0.49864800  0.49864800  1.0
  Co  Co5  1  0.85928900  0.85928900  0.85928900  1.0
  P  P6  1  0.75339900  0.03965300  0.46509000  1.0
  P  P7  1  0.03965300  0.46509000  0.75339900  1.0
  P  P8  1  0.46509000  0.75339900  0.03965300  1.0
  P  P9  1  0.54255500  0.24866100  0.95566300  1.0
  P  P10  1  0.95566300  0.54255500  0.24866100  1.0
  P  P11  1  0.24866100  0.95566300  0.54255500  1.0
  O  O12  1  0.87878100  0.49925100  0.68966000  1.0
  O  O13  1  0.49925100  0.68966000  0.87878100  1.0
  O  O14  1  0.68966000  0.87878100  0.49925100  1.0
  O  O15  1  0.91658200  0.05181300  0.26434800  1.0
  O  O16  1  0.81408900  0.00523700  0.62287300  1.0
  O  O17  1  0.59465200  0.23810900  0.43888600  1.0
  O  O18  1  0.05181300  0.26434800  0.91658200  1.0
  O  O19  1  0.23810900  0.43888600  0.59465200  1.0
  O  O20  1  0.38013700  0.18570100  0.99411100  1.0
  O  O21  1  0.43888600  0.59465200  0.23810900  1.0
  O  O22  1  0.73989900  0.08420800  0.94225300  1.0
  O  O23  1  0.99411100  0.38013700  0.18570100  1.0
  O  O24  1  0.00523700  0.62287300  0.81408900  1.0
  O  O25  1  0.26434800  0.91658200  0.05181300  1.0
  O  O26  1  0.55840300  0.41178100  0.75659400  1.0
  O  O27  1  0.62287300  0.81408900  0.00523700  1.0
  O  O28  1  0.75659400  0.55840300  0.41178100  1.0
  O  O29  1  0.94225300  0.73989900  0.08420800  1.0
  O  O30  1  0.41178100  0.75659400  0.55840300  1.0
  O  O31  1  0.18570100  0.99411100  0.38013700  1.0
  O  O32  1  0.08420800  0.94225300  0.73989900  1.0
  O  O33  1  0.31957500  0.10893100  0.50067700  1.0
  O  O34  1  0.50067700  0.31957500  0.10893100  1.0
  O  O35  1  0.10893100  0.50067700  0.31957500  1.0

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