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NiAu3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-976784 · Space group: Pm-3m (#221)

Basic Information

Formula
NiAu3
MP-ID
mp-976784
Elements
2
Sites
4
Density
16.5032
g/cm³
Volume
65.36
ų
Cell a
4.0282
Å
Cell b
4.0282
Å
Cell c
4.0282
Å
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
Cubic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 12)
2θd (Å)Ihkl
22.07 4.0282 12.1 (1,0,0)
31.41 2.8483 10.5 (1,1,0)
38.72 2.3257 100.0 (1,1,1)
45.01 2.0141 49.1 (2,0,0)
50.67 1.8015 5.9 (2,1,0)
55.91 1.6445 4.4 (2,1,1)
65.55 1.4242 32.2 (2,2,0)
70.08 1.3427 3.0 (2,2,1)
74.49 1.2738 2.0 (3,1,0)
78.80 1.2145 38.9 (3,1,1)
83.05 1.1628 11.5 (2,2,2)
87.27 1.1172 1.5 (3,2,0)
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Energy Properties

Formation Energy/atom
0.08892
eV/atom
Energy/atom
-40.84523
eV/atom
Energy above Hull
0.0889
eV/atom
Uncorrected Energy
-3.8115
eV/atom
Volume/atom
16.34
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0077
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000120
μB/ų

Elastic Properties

KVRH
144.369
GPa
GVRH
20.114
GPa
Young's Modulus E
57.664
GPa
Poisson Ratio ν
0.433
Pugh Ratio K/G
7.178
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
1.433
Lame λ
130.960
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Au · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.872
Family
Binary Alloy
Matrix Element
Au · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.4330
Homogeneous Poisson ν
0.4330
Debye Temperature
147.2
K
Sound Velocity
1,255.4
m/s
Homogeneity
0.4330

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-976784
Reference Citation

The crystal structure and related material properties of NiAu3 were obtained from the Materials Project database (MP-ID: mp-976784, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_NiAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.02816800
_cell_length_b   4.02816800
_cell_length_c   4.02816800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAu3
_chemical_formula_sum   'Ni1 Au3'
_cell_volume   65.36160758
_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  0.00000000  0.00000000  0.00000000  1.0
  Au  Au1  1  0.50000000  0.00000000  0.50000000  1.0
  Au  Au2  1  0.00000000  0.50000000  0.50000000  1.0
  Au  Au3  1  0.50000000  0.50000000  0.00000000  1.0
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