V3FeCo2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-759594 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

V3FeCo2(PO4)6

MP-ID

mp-759594

Elements

Sites

Density

3.3486

g/cm³

Volume

444.49

Å³

Cell a

8.5061

Cell b

8.5061

Cell c

8.5061

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
14.63	6.0567	2.8	(1,1,0)
20.59	4.3139	79.7	(1,0,-1)
20.89	4.2522	6.5	(2,1,1)
24.34	3.6571	100.0	(2,1,0)
25.35	3.5138	18.5	(2,0,0)
29.50	3.0283	2.5	(2,2,0)
29.50	3.0283	4.9	(2,0,2)
31.98	2.7982	16.2	(2,0,-1)
32.88	2.7244	7.1	(2,1,-1)
33.27	2.6931	66.8	(3,2,1)
36.06	2.4907	35.7	(2,-1,-1)
36.24	2.4786	1.2	(3,1,0)
36.78	2.4434	1.5	(3,3,2)
38.60	2.3325	1.4	(3,2,0)
41.88	2.1570	1.2	(2,0,-2)
42.52	2.1261	6.1	(4,2,2)
42.52	2.1261	3.0	(2,2,4)
43.99	2.0586	2.7	(3,1,-1)
44.37	2.0417	1.4	(4,2,1)
44.68	2.0284	4.7	(4,3,2)
44.90	2.0189	4.6	(4,1,1)
47.69	1.9071	31.1	(4,3,1)
49.17	1.8529	4.4	(4,1,0)
49.59	1.8382	1.4	(2,2,-2)

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Energy Properties

Formation Energy/atom

-2.40831

eV/atom

Energy/atom

-7.99810

eV/atom

Energy above Hull

0.0685

eV/atom

Uncorrected Energy

-7.2448

eV/atom

Volume/atom

12.35

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.2915

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032150

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

2.3632

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.058%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7071

smaller = more stable mixing

VEC

4.639

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.530

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaczewi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759594

Reference Citation

The crystal structure and related material properties of V3FeCo2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-759594, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_V3FeCo2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.50606524
_cell_length_b   8.50606524
_cell_length_c   8.50606476
_cell_angle_alpha   60.94954736
_cell_angle_beta   60.94954736
_cell_angle_gamma   60.94954502
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3FeCo2(PO4)6
_chemical_formula_sum   'V3 Fe1 Co2 P6 O24'
_cell_volume   444.49321446
_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  0.64307000  0.64307000  0.64307000  1.0
  V  V1  1  0.85726800  0.85726800  0.85726800  1.0
  V  V2  1  0.35771200  0.35771200  0.35771200  1.0
  Fe  Fe3  1  0.14422500  0.14422500  0.14422500  1.0
  Co  Co4  1  0.00102800  0.00102800  0.00102800  1.0
  Co  Co5  1  0.50020800  0.50020800  0.50020800  1.0
  P  P6  1  0.95597600  0.24915800  0.54414100  1.0
  P  P7  1  0.54414100  0.95597600  0.24915800  1.0
  P  P8  1  0.24915800  0.54414100  0.95597600  1.0
  P  P9  1  0.75066400  0.45755400  0.04219000  1.0
  P  P10  1  0.45755400  0.04219000  0.75066400  1.0
  P  P11  1  0.04219000  0.75066400  0.45755400  1.0
  O  O12  1  0.51026200  0.11436300  0.30753400  1.0
  O  O13  1  0.30753400  0.51026200  0.11436300  1.0
  O  O14  1  0.11436300  0.30753400  0.51026200  1.0
  O  O15  1  0.93565300  0.08610400  0.74277800  1.0
  O  O16  1  0.98827200  0.19011800  0.38580900  1.0
  O  O17  1  0.75705900  0.41225700  0.56520900  1.0
  O  O18  1  0.74277800  0.93565300  0.08610400  1.0
  O  O19  1  0.56520900  0.75705900  0.41225700  1.0
  O  O20  1  0.81727500  0.61820200  0.99818900  1.0
  O  O21  1  0.41225700  0.56520900  0.75705900  1.0
  O  O22  1  0.91125000  0.26271400  0.05069000  1.0
  O  O23  1  0.61820200  0.99818900  0.81727500  1.0
  O  O24  1  0.38580900  0.98827200  0.19011800  1.0
  O  O25  1  0.08610400  0.74277800  0.93565300  1.0
  O  O26  1  0.59138900  0.44776500  0.23751500  1.0
  O  O27  1  0.19011800  0.38580900  0.98827200  1.0
  O  O28  1  0.44776500  0.23751500  0.59138900  1.0
  O  O29  1  0.26271400  0.05069000  0.91125000  1.0
  O  O30  1  0.23751500  0.59138900  0.44776500  1.0
  O  O31  1  0.99818900  0.81727500  0.61820200  1.0
  O  O32  1  0.05069000  0.91125000  0.26271400  1.0
  O  O33  1  0.88269300  0.68125800  0.50245900  1.0
  O  O34  1  0.68125800  0.50245900  0.88269300  1.0
  O  O35  1  0.50245900  0.88269300  0.68125800  1.0

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