V2CrFe3(PO4)6

High-Entropy Materials HEA

MP-ID: mp-769627 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

V2CrFe3(PO4)6

MP-ID

mp-769627

Elements

Sites

Density

3.3608

g/cm³

Volume

440.35

Å³

Cell a

8.4358

Cell b

8.4358

Cell c

8.4358

α Angle

61.67

β Angle

61.67

γ Angle

61.67

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
20.54	4.3237	75.0	(1,0,-1)
21.08	4.2153	12.1	(2,1,1)
24.40	3.6486	100.0	(2,1,0)
25.34	3.5151	11.9	(2,0,0)
29.60	3.0183	8.7	(2,2,0)
31.92	2.8037	15.2	(2,0,-1)
32.84	2.7275	2.7	(2,1,-1)
33.53	2.6726	65.0	(3,2,1)
35.98	2.4963	37.6	(2,-1,-1)
36.30	2.4749	5.6	(3,1,0)
38.72	2.3256	2.2	(3,2,0)
42.91	2.1076	7.3	(4,2,2)
43.95	2.0602	2.2	(3,1,-1)
44.63	2.0304	1.1	(4,2,1)
45.06	2.0122	5.2	(4,1,1)
45.17	2.0075	4.0	(4,3,2)
46.12	1.9682	1.1	(4,3,3)
48.02	1.8945	25.2	(4,3,1)
49.23	1.8510	5.3	(4,1,0)
49.50	1.8415	2.2	(2,2,-2)
50.00	1.8243	25.7	(4,2,0)
53.53	1.7120	1.8	(3,0,-2)
53.94	1.7000	3.8	(4,4,4)
54.13	1.6942	1.4	(3,1,-2)

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Energy Properties

Formation Energy/atom

-2.41821

eV/atom

Energy/atom

-8.09807

eV/atom

Energy above Hull

0.0905

eV/atom

Uncorrected Energy

-7.3021

eV/atom

Volume/atom

12.23

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.9990

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.045420

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

1.2807

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.847%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7098

smaller = more stable mixing

VEC

4.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.840

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwbtj aaadzoar

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-769627

Reference Citation

The crystal structure and related material properties of V2CrFe3(PO4)6 were obtained from the Materials Project database (MP-ID: mp-769627, 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_V2CrFe3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.43583714
_cell_length_b   8.43583714
_cell_length_c   8.43583697
_cell_angle_alpha   61.66652134
_cell_angle_beta   61.66652134
_cell_angle_gamma   61.66652324
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2CrFe3(PO4)6
_chemical_formula_sum   'V2 Cr1 Fe3 P6 O24'
_cell_volume   440.35330092
_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  0.99868000  0.99868000  0.99868000  1.0
  V  V1  1  0.50040800  0.50040800  0.50040800  1.0
  Cr  Cr2  1  0.14224300  0.14224300  0.14224300  1.0
  Fe  Fe3  1  0.64694300  0.64694300  0.64694300  1.0
  Fe  Fe4  1  0.85405900  0.85406000  0.85405900  1.0
  Fe  Fe5  1  0.35310900  0.35310900  0.35310900  1.0
  P  P6  1  0.95319200  0.25046200  0.54412700  1.0
  P  P7  1  0.54412700  0.95319200  0.25046200  1.0
  P  P8  1  0.25046200  0.54412600  0.95319200  1.0
  P  P9  1  0.75021100  0.45317500  0.04908700  1.0
  P  P10  1  0.45317500  0.04908700  0.75021100  1.0
  P  P11  1  0.04908700  0.75021100  0.45317500  1.0
  O  O12  1  0.50523100  0.10654400  0.32379700  1.0
  O  O13  1  0.32379700  0.50523100  0.10654400  1.0
  O  O14  1  0.10654400  0.32379700  0.50523100  1.0
  O  O15  1  0.93822700  0.09571600  0.74784200  1.0
  O  O16  1  0.99364400  0.17980000  0.39020200  1.0
  O  O17  1  0.75055400  0.40559200  0.56044200  1.0
  O  O18  1  0.74784200  0.93822700  0.09571600  1.0
  O  O19  1  0.56044200  0.75055400  0.40559200  1.0
  O  O20  1  0.82239000  0.60793100  0.00666900  1.0
  O  O21  1  0.40559200  0.56044200  0.75055400  1.0
  O  O22  1  0.90603600  0.25027600  0.06324500  1.0
  O  O23  1  0.60793100  0.00666900  0.82239000  1.0
  O  O24  1  0.39020200  0.99364400  0.17980000  1.0
  O  O25  1  0.09571600  0.74784200  0.93822700  1.0
  O  O26  1  0.59554600  0.43830200  0.25055100  1.0
  O  O27  1  0.17980000  0.39020200  0.99364400  1.0
  O  O28  1  0.43830200  0.25055100  0.59554600  1.0
  O  O29  1  0.25027600  0.06324500  0.90603600  1.0
  O  O30  1  0.25055100  0.59554600  0.43830200  1.0
  O  O31  1  0.00666900  0.82239000  0.60793100  1.0
  O  O32  1  0.06324500  0.90603600  0.25027600  1.0
  O  O33  1  0.89354500  0.67964000  0.49259600  1.0
  O  O34  1  0.67964000  0.49259600  0.89354500  1.0
  O  O35  1  0.49259600  0.89354500  0.67964000  1.0

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