Na3Au
Traditional Materials TRAMP-ID: mp-976765 · Space group: I4/mmm (#139)
Basic Information
Formula
Na3Au
MP-ID
mp-976765
Elements
2
Sites
4
Density
4.6680
g/cm³
Volume
94.60
ų
Cell a
5.1654
Å
Cell b
5.1654
Å
Cell c
5.1654
Å
α Angle
121.83
°
β Angle
121.83
°
γ Angle
86.85
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.29 | 4.1732 | 100.0 | (1,0,-1) |
| 23.72 | 3.7514 | 19.5 | (1,1,-1) |
| 25.08 | 3.5509 | 34.1 | (0,0,1) |
| 34.79 | 2.5788 | 37.0 | (1,1,-2) |
| 34.79 | 2.5788 | 37.0 | (2,0,-1) |
| 35.76 | 2.5109 | 34.3 | (1,-1,1) |
| 40.29 | 2.2387 | 20.4 | (2,1,-2) |
| 41.99 | 2.1515 | 18.2 | (1,0,-2) |
| 41.99 | 2.1515 | 18.2 | (2,-1,-1) |
| 43.36 | 2.0866 | 8.3 | (0,2,-2) |
| 43.36 | 2.0866 | 8.3 | (2,0,-2) |
| 48.54 | 1.8757 | 7.2 | (2,2,-2) |
| 51.47 | 1.7754 | 6.0 | (0,0,2) |
| 51.47 | 1.7754 | 6.0 | (2,-2,0) |
| 54.95 | 1.6710 | 4.2 | (1,2,-3) |
| 54.95 | 1.6710 | 12.7 | (2,1,-3) |
| 55.40 | 1.6585 | 8.2 | (2,2,-3) |
| 56.31 | 1.6337 | 3.9 | (1,-2,2) |
| 56.31 | 1.6337 | 3.9 | (2,-1,-2) |
| 57.42 | 1.6048 | 3.7 | (1,1,-3) |
| 57.42 | 1.6048 | 3.7 | (3,-1,-1) |
| 58.09 | 1.5880 | 1.8 | (1,-1,2) |
| 58.09 | 1.5880 | 3.6 | (2,-2,1) |
| 58.09 | 1.5880 | 1.8 | (2,-2,-1) |
Energy Properties
Formation Energy/atom
-0.17961
eV/atom
Energy/atom
-15.49899
eV/atom
Energy above Hull
0.0434
eV/atom
Uncorrected Energy
-15.4990
eV/atom
Volume/atom
23.65
ų
c/a Ratio
1.0000
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
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 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
0.692
Family
Binary Alloy
Matrix Element
Na · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-976765
Reference Citation
The crystal structure and related material properties of Na3Au were obtained from the Materials Project database (MP-ID: mp-976765, 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
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Raw CIF Data
# generated using pymatgen
data_Na3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16543346
_cell_length_b 5.16543346
_cell_length_c 5.16543395
_cell_angle_alpha 121.83249768
_cell_angle_beta 121.83248498
_cell_angle_gamma 86.85428897
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Au
_chemical_formula_sum 'Na3 Au1'
_cell_volume 94.60085108
_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
Na Na0 1 0.75000000 0.25000000 0.50000000 1.0
Na Na1 1 0.25000000 0.75000000 0.50000000 1.0
Na Na2 1 0.50000000 0.50000000 -0.00000000 1.0
Au Au3 1 -0.00000000 0.00000000 -0.00000000 1.0
