V(PO3)5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-883522 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

V(PO3)5

MP-ID

mp-883522

Elements

Sites

Density

2.3469

g/cm³

Volume

630.84

Å³

Cell a

12.4746

Cell b

9.6997

Cell c

5.2284

α Angle

90.00

β Angle

94.31

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
9.12	9.6997	28.6	(0,1,0)
11.57	7.6491	70.5	(1,1,0)
14.24	6.2197	11.3	(2,0,0)
16.93	5.2358	11.7	(2,1,0)
17.95	4.9425	8.4	(1,0,-1)
18.29	4.8498	55.0	(0,2,0)
18.94	4.6846	9.1	(1,0,1)
19.65	4.5186	5.5	(1,2,0)
20.16	4.4037	100.0	(1,1,-1)
21.06	4.2184	1.4	(1,1,1)
23.26	3.8246	1.5	(2,2,0)
23.30	3.8170	26.6	(2,1,-1)
23.33	3.8127	15.7	(3,1,0)
24.85	3.5829	10.1	(2,1,1)
25.08	3.5510	1.7	(0,2,1)
25.74	3.4616	12.4	(1,2,-1)
26.44	3.3709	3.2	(3,0,-1)
26.45	3.3694	11.8	(1,2,1)
27.59	3.2332	6.2	(0,3,0)
28.02	3.1841	3.6	(3,1,-1)
28.30	3.1540	1.4	(2,2,-1)
28.32	3.1516	1.7	(3,2,0)
28.49	3.1327	31.3	(3,0,1)
29.60	3.0181	8.8	(2,2,1)

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Energy Properties

Formation Energy/atom

-2.38122

eV/atom

Energy/atom

-7.63745

eV/atom

Energy above Hull

0.0942

eV/atom

Uncorrected Energy

-7.0658

eV/atom

Volume/atom

15.02

Å³

c/a Ratio

0.4191

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9178

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009380

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.714

Element Family

Metalloid-Nonmetal

Solute Fraction

0.286

Interstitial Fraction

0.238

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7270

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.0443

J/mol·K

Ω Parameter

1.8422

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.957%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6170

smaller = more stable mixing

VEC

4.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.717

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6617

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.616

Family

Interstitial Alloy

Matrix Element

O · 0.714

Related Tasks

Related computation task IDs (1)

aaaegeat

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-883522

Reference Citation

The crystal structure and related material properties of V(PO3)5 were obtained from the Materials Project database (MP-ID: mp-883522, 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_V(PO3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.47457187
_cell_length_b   9.69966800
_cell_length_c   5.22836234
_cell_angle_alpha   90.00000000
_cell_angle_beta   94.30513656
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V(PO3)5
_chemical_formula_sum   'V2 P10 O30'
_cell_volume   630.84267213
_cell_formula_units_Z   2
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  0.49498600  0.99491400  0.50412300  1.0
  V  V1  1  0.99498600  0.00508600  0.00412300  1.0
  P  P2  1  0.08334500  0.18300000  0.50272900  1.0
  P  P3  1  0.14411000  0.47748200  0.61577100  1.0
  P  P4  1  0.24485300  0.01653500  0.25714900  1.0
  P  P5  1  0.36129000  0.47348300  0.88079900  1.0
  P  P6  1  0.40955900  0.17646800  0.00752200  1.0
  P  P7  1  0.58334500  0.81700000  0.00272900  1.0
  P  P8  1  0.64411000  0.52251800  0.11577100  1.0
  P  P9  1  0.74485300  0.98346500  0.75714900  1.0
  P  P10  1  0.86129000  0.52651700  0.38079900  1.0
  P  P11  1  0.90955900  0.82353200  0.50752200  1.0
  O  O12  1  0.00505900  0.13542300  0.28265300  1.0
  O  O13  1  0.05175100  0.14928100  0.76797400  1.0
  O  O14  1  0.06807100  0.51227300  0.81434400  1.0
  O  O15  1  0.10333500  0.33941600  0.45504000  1.0
  O  O16  1  0.16403200  0.59245000  0.43459300  1.0
  O  O17  1  0.14982000  0.94367500  0.12295300  1.0
  O  O18  1  0.20017700  0.11574300  0.47267200  1.0
  O  O19  1  0.25206300  0.40823500  0.74764700  1.0
  O  O20  1  0.29032200  0.12126700  0.05101000  1.0
  O  O21  1  0.33885100  0.93839200  0.38387300  1.0
  O  O22  1  0.34375600  0.59011900  0.06013500  1.0
  O  O23  1  0.39850000  0.33511900  0.04524600  1.0
  O  O24  1  0.43630700  0.13585700  0.74160800  1.0
  O  O25  1  0.43853200  0.50380700  0.68257900  1.0
  O  O26  1  0.48760700  0.12551500  0.22529000  1.0
  O  O27  1  0.50505900  0.86457700  0.78265300  1.0
  O  O28  1  0.55175100  0.85071900  0.26797400  1.0
  O  O29  1  0.56807100  0.48772700  0.31434400  1.0
  O  O30  1  0.60333500  0.66058400  0.95504000  1.0
  O  O31  1  0.66403200  0.40755000  0.93459300  1.0
  O  O32  1  0.64982000  0.05632500  0.62295300  1.0
  O  O33  1  0.70017700  0.88425700  0.97267200  1.0
  O  O34  1  0.75206300  0.59176500  0.24764700  1.0
  O  O35  1  0.79032200  0.87873300  0.55101000  1.0
  O  O36  1  0.83885100  0.06160800  0.88387300  1.0
  O  O37  1  0.84375600  0.40988100  0.56013500  1.0
  O  O38  1  0.89850000  0.66488100  0.54524600  1.0
  O  O39  1  0.93630700  0.86414300  0.24160800  1.0
  O  O40  1  0.93853200  0.49619300  0.18257900  1.0
  O  O41  1  0.98760700  0.87448500  0.72529000  1.0

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