Ni3Au

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-976818 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ni3Au

MP-ID

mp-976818

Elements

Sites

Density

12.2695

g/cm³

Volume

50.49

Å³

Cell a

4.5544

Cell b

4.5544

Cell c

4.5544

α Angle

132.43

β Angle

132.43

γ Angle

69.55

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 21)

2θ	d (Å)	I	hkl
23.79	3.7409	12.4	(1,1,-1)
27.04	3.2976	36.7	(1,0,0)
34.53	2.5977	10.0	(0,0,1)
42.36	2.1337	100.0	(1,1,0)
43.88	2.0634	10.6	(2,1,-1)
48.68	1.8704	16.5	(2,2,-2)
49.63	1.8369	31.2	(1,-1,1)
55.75	1.6488	5.4	(2,0,0)
57.42	1.6047	10.0	(1,0,1)
61.05	1.5179	4.2	(2,2,-1)
67.60	1.3858	3.2	(3,2,-2)
68.37	1.3720	6.2	(2,1,0)
72.06	1.3106	19.8	(3,1,-1)
72.82	1.2989	9.6	(0,0,2)
77.85	1.2270	2.2	(1,1,1)
79.27	1.2085	2.1	(2,-1,1)
83.15	1.1617	1.9	(1,-1,2)
86.59	1.1242	12.4	(3,3,-2)
88.03	1.1095	23.9	(2,0,1)
88.35	1.1063	3.5	(3,2,-1)
89.07	1.0992	1.7	(3,0,0)

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Energy Properties

Formation Energy/atom

0.09747

eV/atom

Energy/atom

-21.53506

eV/atom

Energy above Hull

0.0975

eV/atom

Uncorrected Energy

-5.0561

eV/atom

Volume/atom

12.62

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.4223

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028170

μB/Å³

Elastic Properties

K_VRH

173.428

GPa

G_VRH

60.990

GPa

Young's Modulus E

163.772

GPa

Poisson Ratio ν

0.343

Pugh Ratio K/G

2.844

Vickers Hardness Est.

3.522

GPa

Ductility

Brittle

Anisotropy

0.718

Lame λ

132.768

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

0.821

Family

Ni-based Alloy

Matrix Element

Ni · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.7180

Homogeneous Poisson ν

0.3430

Debye Temperature

320.1

Sound Velocity

2,504.2

m/s

Homogeneity

0.3430

Related Tasks

Related computation task IDs (5)

aaaddfds aaadmeik aaadwnay aaaesleu aaafbrco

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976818

Reference Citation

The crystal structure and related material properties of Ni3Au were obtained from the Materials Project database (MP-ID: mp-976818, 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   4.55435169
_cell_length_b   4.55435169
_cell_length_c   4.55435169
_cell_angle_alpha   132.42802603
_cell_angle_beta   132.42802603
_cell_angle_gamma   69.55384062
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3Au
_chemical_formula_sum   'Ni3 Au1'
_cell_volume   50.48775577
_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
  Ni  Ni0  1  0.75000000  0.25000000  0.50000000  1.0
  Ni  Ni1  1  0.25000000  0.75000000  0.50000000  1.0
  Ni  Ni2  1  0.50000000  0.50000000  0.00000000  1.0
  Au  Au3  1  0.00000000  0.00000000  0.00000000  1.0

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