Basic Information
Formula
AgAu3
MP-ID
mp-985287
Elements
2
Sites
8
Density
16.5040
g/cm³
Volume
140.61
ų
Cell a
5.7782
Å
Cell b
5.7782
Å
Cell c
4.8630
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 17.72 | 5.0041 | 2.3 | (1,0,-1,0) |
| 25.54 | 3.4875 | 7.2 | (1,0,-1,1) |
| 30.95 | 2.8891 | 2.0 | (2,-1,-1,0) |
| 35.89 | 2.5020 | 34.9 | (2,0,-2,0) |
| 36.97 | 2.4315 | 43.0 | (0,0,0,2) |
| 40.55 | 2.2248 | 50.0 | (2,-2,0,1) |
| 40.55 | 2.2248 | 100.0 | (2,0,-2,1) |
| 48.96 | 1.8603 | 1.9 | (2,-1,-1,2) |
| 51.87 | 1.7627 | 1.5 | (3,-1,-2,1) |
| 52.48 | 1.7437 | 7.9 | (2,-2,0,2) |
| 52.48 | 1.7437 | 15.8 | (2,0,-2,2) |
| 64.51 | 1.4446 | 17.0 | (4,-2,-2,0) |
| 64.51 | 1.4446 | 8.5 | (2,2,-4,0) |
| 69.04 | 1.3604 | 31.4 | (2,0,-2,3) |
| 76.08 | 1.2510 | 1.3 | (4,-4,0,0) |
| 76.08 | 1.2510 | 2.7 | (4,0,-4,0) |
| 76.74 | 1.2419 | 20.9 | (4,-2,-2,2) |
| 76.74 | 1.2419 | 10.5 | (2,2,-4,2) |
| 78.71 | 1.2158 | 4.9 | (0,0,0,4) |
| 79.03 | 1.2116 | 7.3 | (4,-4,0,1) |
| 79.03 | 1.2116 | 14.6 | (4,0,-4,1) |
| 87.74 | 1.1124 | 1.9 | (4,-4,0,2) |
| 87.74 | 1.1124 | 3.9 | (4,0,-4,2) |
| 89.66 | 1.0935 | 5.6 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
-0.05370
eV/atom
Energy/atom
-43.33139
eV/atom
Energy above Hull
0.0112
eV/atom
Uncorrected Energy
-43.3314
eV/atom
Volume/atom
17.58
ų
c/a Ratio
0.8416
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
121.490
GPa
GVRH
15.796
GPa
Young's Modulus E
45.420
GPa
Poisson Ratio ν
0.438
Pugh Ratio K/G
7.691
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
2.212
Lame λ
110.959
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Au · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.924
Family
Binary Alloy
Matrix Element
Au · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-985287
Reference Citation
The crystal structure and related material properties of AgAu3 were obtained from the Materials Project database (MP-ID: mp-985287, 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_AgAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77821787
_cell_length_b 5.77821787
_cell_length_c 4.86299870
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000627
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgAu3
_chemical_formula_sum 'Ag2 Au6'
_cell_volume 140.61206411
_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
Ag Ag0 1 0.33333300 0.66666700 0.75000000 1.0
Ag Ag1 1 0.66666700 0.33333300 0.25000000 1.0
Au Au2 1 0.16726675 0.33453249 0.25000000 1.0
Au Au3 1 0.66546751 0.83273325 0.25000000 1.0
Au Au4 1 0.16726675 0.83273325 0.25000000 1.0
Au Au5 1 0.83273325 0.66546751 0.75000000 1.0
Au Au6 1 0.33453249 0.16726675 0.75000000 1.0
Au Au7 1 0.83273325 0.16726675 0.75000000 1.0
