V4As4W

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202180 · Space group: I4/m (#87)

Materials Project API

Basic Information

Formula

V4As4W

MP-ID

mp-3202180

Elements

Sites

Density

8.0074

g/cm³

Volume

142.53

Å³

Cell a

6.8246

Cell b

6.8246

Cell c

6.8246

α Angle

93.24

β Angle

93.24

γ Angle

152.51

Space Group

I4/m

Point Group

4/m

Crystal System

Tetragonal

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
13.36	6.6292	100.0	(1,-1,0)
18.93	4.6875	8.4	(1,-1,1)
29.14	3.0650	18.7	(1,0,0)
29.14	3.0650	18.7	(1,0,-1)
30.14	2.9647	32.7	(2,-2,1)
34.98	2.5653	36.9	(2,-1,0)
34.98	2.5653	12.3	(1,0,-2)
38.41	2.3438	12.1	(2,-2,2)
40.07	2.2504	85.4	(2,-1,1)
40.07	2.2504	28.5	(1,-2,2)
40.84	2.2097	31.9	(3,-3,0)
43.15	2.0963	59.9	(3,-3,1)
44.67	2.0287	22.7	(3,-2,0)
48.92	1.8618	47.1	(3,-2,1)
48.92	1.8618	15.7	(2,-1,-3)
49.58	1.8386	9.9	(3,-3,2)
55.44	1.6573	2.6	(4,-4,0)
56.71	1.6233	13.3	(3,-2,2)
56.71	1.6233	4.4	(1,0,-4)
56.77	1.6216	19.2	(1,1,-1)
57.30	1.6078	5.1	(4,-4,1)
57.30	1.6078	5.1	(1,-1,4)
58.60	1.5752	4.4	(1,1,0)
60.34	1.5339	6.3	(2,-1,3)

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Energy Properties

Formation Energy/atom

-0.52678

eV/atom

Energy/atom

-19.03302

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.0330

eV/atom

Volume/atom

15.84

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

V · 0.444

Element Family

3d-TM

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9650

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0227

J/mol·K

Ω Parameter

75.7558

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.969%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2961

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.198

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8783

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.615

Family

V-rich Multi-Component

Matrix Element

V · 0.444

Related Tasks

Related computation task IDs (1)

aaahaeyu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202180

Reference Citation

The crystal structure and related material properties of V4As4W were obtained from the Materials Project database (MP-ID: mp-3202180, 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_V4As4W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82461873
_cell_length_b   6.82461854
_cell_length_c   6.82461796
_cell_angle_alpha   93.23667600
_cell_angle_beta   93.23667448
_cell_angle_gamma   152.50842988
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V4As4W
_chemical_formula_sum   'V4 As4 W1'
_cell_volume   142.52727333
_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  0.37623508  0.69396326  0.07020134  1.0
  V  V1  1  0.69396326  0.62376192  0.31772818  1.0
  V  V2  1  0.30603574  0.37623708  0.68227282  1.0
  V  V3  1  0.62376392  0.30603574  0.92979966  1.0
  As  As4  1  0.28323476  0.94114590  0.22438366  1.0
  As  As5  1  0.05885310  0.28323676  0.34208986  1.0
  As  As6  1  0.94114590  0.71676224  0.65791114  1.0
  As  As7  1  0.71676424  0.05885310  0.77561734  1.0
  W  W8  1  0.00000000  0.00000000  0.00000000  1.0

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