V5Fe(PO4)6

High-Entropy Materials HEA

MP-ID: mp-829947 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

V5Fe(PO4)6

MP-ID

mp-829947

Elements

Sites

Density

3.2482

g/cm³

Volume

450.07

Å³

Cell a

8.5783

Cell b

8.5783

Cell c

8.5783

α Angle

60.37

β Angle

60.37

γ Angle

60.37

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
20.59	4.3129	65.5	(1,0,-1)
20.71	4.2890	10.7	(2,1,1)
24.25	3.6697	100.0	(2,1,0)
25.32	3.5182	13.1	(2,0,0)
29.37	3.0412	9.9	(2,2,0)
31.98	2.7982	10.6	(2,0,-1)
31.98	2.7982	5.3	(2,-1,0)
32.85	2.7262	4.0	(2,1,-1)
33.00	2.7141	59.6	(3,2,1)
36.07	2.4901	10.2	(1,1,-2)
36.07	2.4901	20.4	(2,-1,-1)
36.14	2.4854	2.5	(3,1,0)
42.14	2.1445	6.7	(4,2,2)
43.94	2.0605	2.8	(3,1,-1)
44.09	2.0540	1.6	(4,2,1)
44.21	2.0488	4.6	(4,3,2)
44.70	2.0275	1.4	(3,3,0)
44.70	2.0275	2.7	(4,1,1)
47.34	1.9202	8.5	(4,3,1)
47.34	1.9202	17.0	(4,1,3)
49.05	1.8573	2.8	(4,1,0)
49.05	1.8573	1.4	(4,0,1)
49.58	1.8386	1.5	(2,-2,2)
49.69	1.8348	22.8	(4,2,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.57353

eV/atom

Energy/atom

-8.27168

eV/atom

Energy above Hull

0.0690

eV/atom

Uncorrected Energy

-7.5149

eV/atom

Volume/atom

12.50

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.033330

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

0.9427

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8372

J/mol·K

Ω Parameter

1.5126

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.881%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7300

smaller = more stable mixing

VEC

4.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.295

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6800

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabvjkl aaadznvi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-829947

Reference Citation

The crystal structure and related material properties of V5Fe(PO4)6 were obtained from the Materials Project database (MP-ID: mp-829947, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_V5Fe(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.57826659
_cell_length_b   8.57826659
_cell_length_c   8.57826660
_cell_angle_alpha   60.36737653
_cell_angle_beta   60.36737653
_cell_angle_gamma   60.36737168
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V5Fe(PO4)6
_chemical_formula_sum   'V5 Fe1 P6 O24'
_cell_volume   450.06744959
_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  0.00049500  0.00049500  0.00049500  1.0
  V  V1  1  0.64427100  0.64427100  0.64427100  1.0
  V  V2  1  0.50020400  0.50020400  0.50020400  1.0
  V  V3  1  0.85642700  0.85642700  0.85642700  1.0
  V  V4  1  0.35629800  0.35629800  0.35629800  1.0
  Fe  Fe5  1  0.14520900  0.14520900  0.14520900  1.0
  P  P6  1  0.95692100  0.24967900  0.54322300  1.0
  P  P7  1  0.54322300  0.95692100  0.24967900  1.0
  P  P8  1  0.24967900  0.54322300  0.95692100  1.0
  P  P9  1  0.74988000  0.45631700  0.04271800  1.0
  P  P10  1  0.45631700  0.04271800  0.74988000  1.0
  P  P11  1  0.04271800  0.74988000  0.45631700  1.0
  O  O12  1  0.50477100  0.11637700  0.31156200  1.0
  O  O13  1  0.31156200  0.50477100  0.11637700  1.0
  O  O14  1  0.11637700  0.31156200  0.50477100  1.0
  O  O15  1  0.94045300  0.08773400  0.74076100  1.0
  O  O16  1  0.99195600  0.18873800  0.38707900  1.0
  O  O17  1  0.76057500  0.41372700  0.56219500  1.0
  O  O18  1  0.74076100  0.94045300  0.08773400  1.0
  O  O19  1  0.56219500  0.76057500  0.41372700  1.0
  O  O20  1  0.81049800  0.61554600  0.00531500  1.0
  O  O21  1  0.41372700  0.56219500  0.76057500  1.0
  O  O22  1  0.91062100  0.26136000  0.05653200  1.0
  O  O23  1  0.61554600  0.00531500  0.81049800  1.0
  O  O24  1  0.38707900  0.99195600  0.18873800  1.0
  O  O25  1  0.08773400  0.74076100  0.94045300  1.0
  O  O26  1  0.58602000  0.44009500  0.23939300  1.0
  O  O27  1  0.18873800  0.38707900  0.99195600  1.0
  O  O28  1  0.44009500  0.23939300  0.58602000  1.0
  O  O29  1  0.26136000  0.05653200  0.91062100  1.0
  O  O30  1  0.23939300  0.58602000  0.44009500  1.0
  O  O31  1  0.00531500  0.81049800  0.61554600  1.0
  O  O32  1  0.05653200  0.91062100  0.26136000  1.0
  O  O33  1  0.88508300  0.68301600  0.49896500  1.0
  O  O34  1  0.68301600  0.49896500  0.88508300  1.0
  O  O35  1  0.49896500  0.88508300  0.68301600  1.0

Get direct link