V5P6WO24

High-Entropy Materials HEA

MP-ID: mp-778258 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

V5P6WO24

MP-ID

mp-778258

Elements

Sites

Density

3.6178

g/cm³

Volume

462.84

Å³

Cell a

8.6569

Cell b

8.6569

Cell c

8.6569

α Angle

60.40

β Angle

60.40

γ Angle

60.40

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
12.46	7.1033	35.4	(1,0,0)
12.56	7.0471	12.5	(1,1,1)
14.43	6.1394	24.3	(1,1,0)
20.40	4.3543	100.0	(1,0,-1)
20.52	4.3283	35.0	(2,1,1)
23.97	3.7123	8.8	(1,1,-1)
24.02	3.7042	90.6	(2,1,0)
24.13	3.6882	9.2	(2,2,1)
25.07	3.5517	13.5	(2,0,0)
25.28	3.5236	2.3	(2,2,2)
29.09	3.0697	21.3	(2,2,0)
31.67	2.8250	20.0	(2,0,-1)
31.80	2.8143	4.6	(3,1,1)
31.92	2.8037	4.4	(3,2,2)
32.53	2.7522	2.9	(2,1,-1)
32.53	2.7522	5.8	(2,-1,1)
32.69	2.7391	23.5	(3,2,1)
32.69	2.7391	46.9	(3,1,2)
35.72	2.5139	40.7	(2,-1,-1)
35.79	2.5089	14.3	(3,1,0)
36.01	2.4940	4.7	(3,3,2)
38.00	2.3678	5.0	(2,2,-1)
38.07	2.3636	5.7	(3,2,0)
38.18	2.3573	2.3	(3,3,1)

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Energy Properties

Formation Energy/atom

-2.57391

eV/atom

Energy/atom

-8.39673

eV/atom

Energy above Hull

0.0714

eV/atom

Uncorrected Energy

-7.5793

eV/atom

Volume/atom

12.86

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.9994

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028090

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

3.2700

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.490%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7127

smaller = more stable mixing

VEC

4.361

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.187

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6800

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabumsq aaadzpsp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778258

Reference Citation

The crystal structure and related material properties of V5P6WO24 were obtained from the Materials Project database (MP-ID: mp-778258, 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_V5P6WO24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65685466
_cell_length_b   8.65685466
_cell_length_c   8.65685477
_cell_angle_alpha   60.39517340
_cell_angle_beta   60.39517340
_cell_angle_gamma   60.39516688
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V5P6WO24
_chemical_formula_sum   'V5 P6 W1 O24'
_cell_volume   462.83841839
_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  0.00269300  0.00269300  0.00269300  1.0
  V  V1  1  0.35769000  0.35769000  0.35769000  1.0
  V  V2  1  0.50068900  0.50068900  0.50068900  1.0
  V  V3  1  0.14402800  0.14402800  0.14402800  1.0
  V  V4  1  0.64233200  0.64233200  0.64233200  1.0
  P  P5  1  0.45160100  0.74833900  0.04559700  1.0
  P  P6  1  0.74833900  0.04559700  0.45160100  1.0
  P  P7  1  0.04559700  0.45160100  0.74833900  1.0
  P  P8  1  0.95647300  0.53906700  0.25343100  1.0
  P  P9  1  0.25343100  0.95647300  0.53906700  1.0
  P  P10  1  0.53906700  0.25343100  0.95647300  1.0
  W  W11  1  0.85626000  0.85626000  0.85626000  1.0
  O  O12  1  0.68422200  0.88875900  0.49902200  1.0
  O  O13  1  0.88875900  0.49902200  0.68422200  1.0
  O  O14  1  0.49902200  0.68422200  0.88875900  1.0
  O  O15  1  0.26055800  0.91055400  0.06083800  1.0
  O  O16  1  0.61236400  0.81759300  0.00059600  1.0
  O  O17  1  0.44461000  0.59165800  0.23939600  1.0
  O  O18  1  0.91055400  0.06083800  0.26055800  1.0
  O  O19  1  0.59165800  0.23939600  0.44461000  1.0
  O  O20  1  0.99527100  0.39001200  0.18322000  1.0
  O  O21  1  0.23939600  0.44461000  0.59165800  1.0
  O  O22  1  0.93514200  0.73993100  0.08732500  1.0
  O  O23  1  0.18322000  0.99527100  0.39001200  1.0
  O  O24  1  0.81759300  0.00059600  0.61236400  1.0
  O  O25  1  0.06083800  0.26055800  0.91055400  1.0
  O  O26  1  0.75968900  0.56202500  0.40841500  1.0
  O  O27  1  0.00059600  0.61236400  0.81759300  1.0
  O  O28  1  0.40841500  0.75968900  0.56202500  1.0
  O  O29  1  0.08732500  0.93514200  0.73993100  1.0
  O  O30  1  0.56202500  0.40841500  0.75968900  1.0
  O  O31  1  0.39001200  0.18322000  0.99527100  1.0
  O  O32  1  0.73993100  0.08732500  0.93514200  1.0
  O  O33  1  0.50832100  0.30972000  0.11258500  1.0
  O  O34  1  0.11258500  0.50832100  0.30972000  1.0
  O  O35  1  0.30972000  0.11258500  0.50832100  1.0

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