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NaAuO2

Elasticity Data ELA

MP-ID: mp-20343 · Space group: Cmcm (#63)

Basic Information

Formula
NaAuO2
MP-ID
mp-20343
Elements
3
Sites
8
Density
6.5334
g/cm³
Volume
128.07
ų
Cell a
5.9728
Å
Cell b
5.9728
Å
Cell c
5.9805
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
143.11
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
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 24)
2θd (Å)Ihkl
15.64 5.6660 93.5 (1,-1,0)
24.83 3.5855 100.0 (1,0,0)
29.04 3.0752 2.1 (1,0,1)
29.88 2.9903 23.5 (0,0,2)
31.58 2.8330 18.2 (2,-2,0)
33.54 2.6718 36.1 (2,-1,0)
33.90 2.6446 29.4 (1,-1,2)
35.05 2.5603 1.2 (2,-2,1)
39.23 2.2964 37.4 (1,0,2)
44.03 2.0566 27.6 (2,-2,2)
45.53 1.9924 46.6 (2,-1,2)
46.73 1.9437 9.2 (3,-2,0)
48.15 1.8898 11.5 (1,1,0)
48.18 1.8887 6.6 (3,-3,0)
50.94 1.7927 9.8 (2,0,0)
56.46 1.6297 17.6 (3,-2,2)
57.71 1.5975 8.1 (1,1,2)
57.73 1.5968 8.2 (3,-3,2)
58.73 1.5721 6.9 (3,-1,0)
60.18 1.5376 11.8 (2,0,2)
62.08 1.4951 5.2 (0,0,4)
62.40 1.4881 9.3 (4,-3,0)
64.45 1.4456 4.9 (1,-1,4)
65.95 1.4165 3.3 (4,-4,0)
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Energy Properties

Formation Energy/atom
-1.08134
eV/atom
Energy/atom
-4.70922
eV/atom
Energy above Hull
0.0263
eV/atom
Uncorrected Energy
-4.3657
eV/atom
Volume/atom
16.01
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.083
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
40.105
GPa
GVRH
13.280
GPa
Young's Modulus E
35.880
GPa
Poisson Ratio ν
0.351
Pugh Ratio K/G
3.020
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
25.476
Lame λ
31.252
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
25.4760
Homogeneous Poisson ν
0.3510
Debye Temperature
198.1
K
Sound Velocity
1,603.1
m/s
Homogeneity
0.3510

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-20343
Reference Citation

The crystal structure and related material properties of NaAuO2 were obtained from the Materials Project database (MP-ID: mp-20343, 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_NaAuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97282382
_cell_length_b   5.97282382
_cell_length_c   5.98051300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   143.10892251
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAuO2
_chemical_formula_sum   'Na2 Au2 O4'
_cell_volume   128.07461803
_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  0.28738100  0.71261900  0.25000000  1.0
  Na  Na1  1  0.71261900  0.28738100  0.75000000  1.0
  Au  Au2  1  0.99670000  0.00330000  0.75000000  1.0
  Au  Au3  1  0.00330000  0.99670000  0.25000000  1.0
  O  O4  1  0.87780100  0.12219900  0.49325700  1.0
  O  O5  1  0.12219900  0.87780100  0.50674300  1.0
  O  O6  1  0.87780100  0.12219900  0.00674300  1.0
  O  O7  1  0.12219900  0.87780100  0.99325700  1.0
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