Ni3Au

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-976838 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ni3Au

MP-ID

mp-976838

Elements

Sites

Density

12.2541

g/cm³

Volume

101.10

Å³

Cell a

5.2385

Cell b

5.2385

Cell c

4.2542

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
19.57	4.5367	16.0	(1,0,-1,0)
28.77	3.1032	65.1	(1,0,-1,1)
34.23	2.6193	25.8	(2,-1,-1,0)
39.74	2.2683	36.6	(2,0,-2,0)
42.50	2.1271	40.6	(0,0,0,2)
45.31	2.0016	100.0	(2,0,-2,1)
45.31	2.0016	50.0	(2,-2,0,1)
47.19	1.9259	3.7	(1,0,-1,2)
53.44	1.7147	4.4	(3,-1,-2,0)
53.44	1.7147	2.2	(3,-2,-1,0)
55.66	1.6512	13.7	(2,-1,-1,2)
57.99	1.5904	9.8	(3,-1,-2,1)
57.99	1.5904	4.9	(3,-2,-1,1)
59.58	1.5516	21.6	(2,0,-2,2)
61.30	1.5122	3.3	(3,0,-3,0)
61.30	1.5122	1.7	(3,-3,0,0)
69.44	1.3535	4.0	(1,0,-1,3)
69.44	1.3535	2.0	(1,-1,0,3)
70.55	1.3350	2.0	(2,1,-3,2)
70.55	1.3350	3.9	(3,-1,-2,2)
72.12	1.3096	7.9	(2,2,-4,0)
72.12	1.3096	15.7	(4,-2,-2,0)
77.44	1.2325	3.6	(3,0,-3,2)
77.44	1.2325	1.8	(3,-3,0,2)

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Energy Properties

Formation Energy/atom

0.10470

eV/atom

Energy/atom

-21.52783

eV/atom

Energy above Hull

0.1047

eV/atom

Uncorrected Energy

-5.0489

eV/atom

Volume/atom

12.64

Å³

c/a Ratio

0.8121

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.2858

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032500

μB/Å³

Elastic Properties

K_VRH

173.553

GPa

G_VRH

46.299

GPa

Young's Modulus E

127.554

GPa

Poisson Ratio ν

0.378

Pugh Ratio K/G

3.749

Vickers Hardness Est.

1.018

GPa

Ductility

Brittle

Anisotropy

0.317

Lame λ

142.687

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.817

Family

Ni-based Alloy

Matrix Element

Ni · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3170

Homogeneous Poisson ν

0.3780

Debye Temperature

280.3

Sound Velocity

2,193.6

m/s

Homogeneity

0.3780

Related Tasks

Related computation task IDs (5)

aaadocvj aaadvvwl aaadxmye aaaeqdfu aaafbdsl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976838

Reference Citation

The crystal structure and related material properties of Ni3Au were obtained from the Materials Project database (MP-ID: mp-976838, 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_Ni3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23849324
_cell_length_b   5.23849324
_cell_length_c   4.25418700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999036
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3Au
_chemical_formula_sum   'Ni6 Au2'
_cell_volume   101.10206476
_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
  Ni  Ni0  1  0.15875400  0.31750800  0.25000000  1.0
  Ni  Ni1  1  0.68249200  0.84124600  0.25000000  1.0
  Ni  Ni2  1  0.15875400  0.84124600  0.25000000  1.0
  Ni  Ni3  1  0.84124600  0.68249200  0.75000000  1.0
  Ni  Ni4  1  0.31750800  0.15875400  0.75000000  1.0
  Ni  Ni5  1  0.84124600  0.15875400  0.75000000  1.0
  Au  Au6  1  0.33333300  0.66666700  0.75000000  1.0
  Au  Au7  1  0.66666700  0.33333300  0.25000000  1.0

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