VP2W

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201143 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

VP2W

MP-ID

mp-3201143

Elements

Sites

Density

8.9006

g/cm³

Volume

55.36

Å³

Cell a

5.8848

Cell b

5.8848

Cell c

5.8848

α Angle

148.50

β Angle

148.57

γ Angle

45.10

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
16.31	5.4349	63.6	(1,1,-1)
29.13	3.0655	44.5	(1,0,-1)
29.19	3.0590	58.5	(1,0,0)
32.96	2.7174	32.8	(2,2,-2)
37.53	2.3965	47.6	(2,1,-2)
37.58	2.3934	33.0	(2,1,-1)
39.95	2.2568	7.8	(0,0,1)
39.95	2.2568	7.8	(1,-1,0)
43.42	2.0842	100.0	(1,1,-2)
50.37	1.8116	4.3	(3,3,-3)
50.80	1.7974	20.6	(3,2,-3)
50.84	1.7961	23.5	(3,2,-2)
52.72	1.7361	10.1	(2,2,-3)
52.72	1.7361	3.4	(1,3,-2)
57.70	1.5976	12.6	(1,-1,-1)
57.85	1.5939	12.5	(1,-1,1)
60.39	1.5328	4.7	(2,0,-2)
60.53	1.5295	4.7	(2,0,0)
65.97	1.4161	12.0	(1,0,-2)
66.07	1.4142	9.2	(1,0,1)
66.14	1.4127	11.9	(4,2,-3)
67.01	1.3966	8.4	(4,3,-4)
67.04	1.3960	10.1	(4,3,-3)
68.08	1.3772	7.9	(3,1,-3)

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Energy Properties

Formation Energy/atom

-0.65386

eV/atom

Energy/atom

-21.51925

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.5193

eV/atom

Volume/atom

13.84

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

P · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

57.2235

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.846%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2759

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.246

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Interstitial Alloy

Matrix Element

P · 0.500

Related Tasks

Related computation task IDs (1)

aaahadkx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201143

Reference Citation

The crystal structure and related material properties of VP2W were obtained from the Materials Project database (MP-ID: mp-3201143, 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_VP2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88478926
_cell_length_b   5.88478904
_cell_length_c   5.88478920
_cell_angle_alpha   148.49515931
_cell_angle_beta   148.56955928
_cell_angle_gamma   45.10013519
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VP2W
_chemical_formula_sum   'V1 P2 W1'
_cell_volume   55.35909944
_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  0.00332060  0.00332060  0.00000000  1.0
  P  P1  1  0.33785852  0.83785852  0.50000000  1.0
  P  P2  1  0.57789086  0.57789086  0.00000000  1.0
  W  W3  1  0.74893001  0.24893001  0.50000000  1.0

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