VAu2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30423 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

VAu2

MP-ID

mp-30423

Elements

Sites

Density

14.5722

g/cm³

Volume

101.39

Å³

Cell a

4.9825

Cell b

4.9825

Cell c

4.8121

α Angle

90.00

β Angle

90.00

γ Angle

121.93

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
20.39	4.3562	11.1	(1,-1,0,0)
21.01	4.2288	1.0	(1,0,-1,0)
28.09	3.1765	33.7	(1,0,-1,1)
36.07	2.4898	2.4	(2,-1,-1,0)
37.18	2.4184	29.4	(1,1,-2,0)
37.38	2.4060	33.3	(0,0,0,2)
40.81	2.2113	100.0	(2,-1,-1,1)
41.46	2.1781	4.7	(2,-2,0,0)
41.80	2.1608	6.3	(1,1,-2,1)
42.77	2.1144	3.3	(2,0,-2,0)
42.94	2.1061	3.6	(1,-1,0,2)
52.92	1.7302	1.6	(2,-1,-1,2)
53.74	1.7057	20.4	(1,1,-2,2)
56.89	1.6184	3.4	(3,-1,-2,0)
57.04	1.6147	3.8	(2,-2,0,2)
58.08	1.5883	2.8	(2,0,-2,2)
59.58	1.5518	1.5	(3,-2,-1,1)
61.59	1.5057	3.2	(2,1,-3,1)
61.87	1.4998	4.1	(1,0,-1,3)
64.13	1.4521	6.6	(3,-3,0,0)
66.31	1.4096	3.4	(3,0,-3,0)
69.49	1.3528	15.7	(3,0,-3,1)
69.74	1.3484	20.6	(2,-1,-1,3)
70.07	1.3429	3.7	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

-0.05228

eV/atom

Energy/atom

-38.47211

eV/atom

Energy above Hull

0.0281

eV/atom

Uncorrected Energy

-5.1986

eV/atom

Volume/atom

16.90

Å³

c/a Ratio

0.9658

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.7039

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.036530

μB/Å³

Elastic Properties

K_VRH

125.266

GPa

G_VRH

26.935

GPa

Young's Modulus E

75.401

GPa

Poisson Ratio ν

0.400

Pugh Ratio K/G

4.651

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

27.954

Lame λ

107.309

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.849

Family

Binary Alloy

Matrix Element

Au · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

27.9540

Homogeneous Poisson ν

0.4000

Debye Temperature

178.5

Sound Velocity

1,539.0

m/s

Homogeneity

0.4000

Related Tasks

Related computation task IDs (5)

aaadmuvs aaadstgo aaadyiaq aaaeunlg aaafcaud

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30423

Reference Citation

The crystal structure and related material properties of VAu2 were obtained from the Materials Project database (MP-ID: mp-30423, 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_VAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98246253
_cell_length_b   4.98246253
_cell_length_c   4.81207900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   121.92608900
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VAu2
_chemical_formula_sum   'V2 Au4'
_cell_volume   101.38901111
_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  0.78165600  0.78165600  0.25000000  1.0
  V  V1  1  0.21834400  0.21834400  0.75000000  1.0
  Au  Au2  1  0.44031300  0.11744400  0.25000000  1.0
  Au  Au3  1  0.11744400  0.44031300  0.25000000  1.0
  Au  Au4  1  0.55968700  0.88255600  0.75000000  1.0
  Au  Au5  1  0.88255600  0.55968700  0.75000000  1.0

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