V3AuN

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-635460 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

V3AuN

MP-ID

mp-635460

Elements

Sites

Density

5.2011

g/cm³

Volume

116.15

Å³

Cell a

4.8791

Cell b

4.8791

Cell c

4.8791

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 15)

2θ	d (Å)	I	hkl
18.18	4.8791	100.0	(1,0,0)
25.82	3.4500	41.3	(1,1,0)
36.84	2.4395	41.9	(2,0,0)
41.38	2.1820	51.6	(2,1,0)
45.54	1.9919	18.7	(2,1,1)
53.09	1.7250	28.0	(2,2,0)
56.59	1.6264	25.9	(3,0,0)
59.95	1.5429	8.4	(3,1,0)
66.37	1.4085	9.3	(2,2,2)
69.46	1.3532	11.3	(3,2,0)
72.48	1.3040	9.8	(3,2,1)
78.40	1.2198	4.3	(4,0,0)
81.31	1.1834	14.9	(3,2,2)
84.19	1.1500	5.2	(4,1,1)
89.92	1.0910	12.6	(4,2,0)

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Energy Properties

Formation Energy/atom

2.20452

eV/atom

Energy/atom

-18.19197

eV/atom

Energy above Hull

2.8877

eV/atom

Uncorrected Energy

-5.4764

eV/atom

Volume/atom

23.23

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.7951

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.049890

μB/Å³

Elastic Properties

K_VRH

51.353

GPa

G_VRH

-9.203

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.595

Pugh Ratio K/G

-5.580

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-6.941

Lame λ

57.488

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

V · 0.600

Element Family

3d-TM

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.1706

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.051%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5899

smaller = more stable mixing

VEC

6.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-73.641

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.539

Family

Interstitial Alloy

Matrix Element

V · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-6.9410

Homogeneous Poisson ν

0.5950

Homogeneity

0.5950

Related Tasks

Related computation task IDs (5)

aaadclrk aaadmtni aaadswnz aaaeukqj aaafxhzy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-635460

Reference Citation

The crystal structure and related material properties of V3AuN were obtained from the Materials Project database (MP-ID: mp-635460, 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_V3AuN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87908800
_cell_length_b   4.87908800
_cell_length_c   4.87908800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3AuN
_chemical_formula_sum   'V3 Au1 N1'
_cell_volume   116.14912798
_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  0.00000000  0.50000000  0.50000000  1.0
  V  V1  1  0.50000000  0.50000000  0.00000000  1.0
  V  V2  1  0.50000000  0.00000000  0.50000000  1.0
  Au  Au3  1  0.50000000  0.50000000  0.50000000  1.0
  N  N4  1  0.00000000  0.00000000  0.00000000  1.0

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