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NaAu2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1052 · Space group: Fd-3m (#227)

Basic Information

Formula
NaAu2
MP-ID
mp-1052
Elements
2
Sites
6
Density
11.4836
g/cm³
Volume
120.58
ų
Cell a
5.5453
Å
Cell b
5.5453
Å
Cell c
5.5453
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fd-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
19.61 4.5277 100.0 (1,0,0)
38.06 2.3645 83.4 (2,1,0)
39.82 2.2639 20.8 (2,0,0)
39.82 2.2639 62.4 (2,2,2)
46.31 1.9606 36.0 (2,2,0)
50.74 1.7991 8.8 (2,0,-1)
50.74 1.7991 15.3 (1,0,-2)
50.74 1.7991 2.2 (0,1,-2)
61.43 1.5092 1.7 (3,0,0)
61.43 1.5092 13.8 (3,2,0)
61.43 1.5092 12.1 (3,3,1)
67.57 1.3863 10.0 (4,2,2)
67.57 1.3863 14.9 (2,0,-2)
67.57 1.3863 5.0 (0,2,-2)
71.12 1.3256 7.4 (3,1,-1)
71.12 1.3256 9.1 (1,-1,-3)
71.12 1.3256 2.5 (1,3,-1)
80.27 1.1959 1.6 (4,0,1)
80.27 1.1959 1.6 (4,1,0)
80.27 1.1959 4.1 (4,4,3)
80.27 1.1959 2.4 (1,4,0)
81.40 1.1823 5.5 (4,0,2)
81.40 1.1823 19.3 (4,2,0)
81.40 1.1823 8.3 (2,4,0)
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Energy Properties

Formation Energy/atom
-0.40535
eV/atom
Energy/atom
-35.31672
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.3167
eV/atom
Volume/atom
20.10
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
71.011
GPa
GVRH
26.679
GPa
Young's Modulus E
71.129
GPa
Poisson Ratio ν
0.333
Pugh Ratio K/G
2.662
Vickers Hardness Est.
1.344
GPa
Ductility
Brittle
Anisotropy
0.473
Lame λ
53.225
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
A
Score
0.788
Family
Binary Alloy
Matrix Element
Au · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4730
Homogeneous Poisson ν
0.3330
Debye Temperature
187.2
K
Sound Velocity
1,709.8
m/s
Homogeneity
0.3330

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1052
Reference Citation

The crystal structure and related material properties of NaAu2 were obtained from the Materials Project database (MP-ID: mp-1052, 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_NaAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54529496
_cell_length_b   5.54529407
_cell_length_c   5.54529405
_cell_angle_alpha   59.99999412
_cell_angle_beta   59.99999941
_cell_angle_gamma   60.00000485
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAu2
_chemical_formula_sum   'Na2 Au4'
_cell_volume   120.57542778
_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
  Na  Na0  1  0.87500000  0.87500000  0.87500000  1.0
  Na  Na1  1  0.12500000  0.12500000  0.12500000  1.0
  Au  Au2  1  0.50000000  0.50000000  0.50000000  1.0
  Au  Au3  1  0.50000000  0.50000000  -0.00000000  1.0
  Au  Au4  1  0.00000000  0.50000000  0.50000000  1.0
  Au  Au5  1  0.50000000  0.00000000  0.50000000  1.0
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