Navigation

HEAS Data Platform · Materials Science Database

Ag3Au

Traditional Materials TRA

MP-ID: mp-1183205 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Ag3Au
MP-ID
mp-1183205
Elements
2
Sites
8
Density
12.3981
g/cm³
Volume
139.45
ų
Cell a
5.8340
Å
Cell b
5.8340
Å
Cell c
4.7308
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 23)
2θd (Å)Ihkl
17.55 5.0524 4.5 (1,0,-1,0)
25.80 3.4533 12.0 (1,0,-1,1)
30.65 2.9170 5.3 (2,-1,-1,0)
35.54 2.5262 36.0 (2,0,-2,0)
38.04 2.3654 39.8 (0,0,0,2)
40.48 2.2284 50.0 (2,-2,0,1)
40.48 2.2284 100.0 (2,0,-2,1)
42.18 2.1423 1.2 (1,0,-1,2)
49.62 1.8373 3.1 (2,-1,-1,2)
51.62 1.7708 4.1 (3,-1,-2,1)
53.04 1.7267 22.3 (2,0,-2,2)
54.48 1.6841 1.2 (3,0,-3,0)
63.82 1.4585 16.7 (4,-2,-2,0)
63.82 1.4585 8.4 (2,2,-4,0)
68.38 1.3719 1.3 (3,0,-3,2)
70.03 1.3436 1.9 (4,-1,-3,1)
70.38 1.3377 28.1 (2,0,-2,3)
75.23 1.2631 3.9 (4,0,-4,0)
76.77 1.2415 29.5 (4,-2,-2,2)
78.35 1.2204 21.0 (4,0,-4,1)
78.69 1.2159 1.4 (3,-1,-2,3)
81.36 1.1827 4.2 (0,0,0,4)
87.56 1.1142 5.5 (4,0,-4,2)
Get direct link

Energy Properties

Formation Energy/atom
-0.05014
eV/atom
Energy/atom
-28.71329
eV/atom
Energy above Hull
0.0116
eV/atom
Uncorrected Energy
-28.7133
eV/atom
Volume/atom
17.43
ų
c/a Ratio
0.8109

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
Ag · 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
0.924
Family
Binary Alloy
Matrix Element
Ag · 0.750

Related Tasks

Related computation task IDs (5)
aaadoerg aaadvwks aaaemorq aaaeqdmr aaafbbuh

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1183205
Reference Citation

The crystal structure and related material properties of Ag3Au were obtained from the Materials Project database (MP-ID: mp-1183205, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Ag3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83402875
_cell_length_b   5.83402875
_cell_length_c   4.73081269
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000331
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ag3Au
_chemical_formula_sum   'Ag6 Au2'
_cell_volume   139.44517786
_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  0.16639994  0.33279888  0.25000000  1.0
  Ag  Ag1  1  0.66720112  0.83360006  0.25000000  1.0
  Ag  Ag2  1  0.16639994  0.83360006  0.25000000  1.0
  Ag  Ag3  1  0.83360006  0.66720112  0.75000000  1.0
  Ag  Ag4  1  0.33279888  0.16639994  0.75000000  1.0
  Ag  Ag5  1  0.83360006  0.16639994  0.75000000  1.0
  Au  Au6  1  0.33333300  0.66666700  0.75000000  1.0
  Au  Au7  1  0.66666700  0.33333300  0.25000000  1.0
Get direct link