Au3S
Traditional Materials TRAMP-ID: mp-984597 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Au3S
MP-ID
mp-984597
Elements
2
Sites
8
Density
14.2831
g/cm³
Volume
144.85
ų
Cell a
5.8880
Å
Cell b
5.8880
Å
Cell c
4.8246
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 |
|---|---|---|---|
| 17.39 | 5.0991 | 13.3 | (1,0,-1,0) |
| 25.42 | 3.5045 | 10.7 | (1,-1,0,1) |
| 25.42 | 3.5045 | 21.4 | (1,0,-1,1) |
| 30.36 | 2.9440 | 14.2 | (2,-1,-1,0) |
| 35.20 | 2.5496 | 35.4 | (2,0,-2,0) |
| 37.28 | 2.4123 | 40.5 | (0,0,0,2) |
| 40.00 | 2.2542 | 50.0 | (2,-2,0,1) |
| 40.00 | 2.2542 | 100.0 | (2,0,-2,1) |
| 41.41 | 2.1806 | 3.3 | (1,0,-1,2) |
| 47.16 | 1.9273 | 2.1 | (3,-1,-2,0) |
| 48.81 | 1.8659 | 8.1 | (2,-1,-1,2) |
| 51.03 | 1.7898 | 7.4 | (3,-1,-2,1) |
| 51.03 | 1.7898 | 3.7 | (2,1,-3,1) |
| 52.20 | 1.7523 | 23.2 | (2,0,-2,2) |
| 53.94 | 1.6997 | 3.0 | (3,0,-3,0) |
| 60.35 | 1.5337 | 3.2 | (1,0,-1,3) |
| 61.59 | 1.5057 | 1.3 | (3,-1,-2,2) |
| 63.17 | 1.4720 | 17.5 | (4,-2,-2,0) |
| 63.17 | 1.4720 | 8.8 | (2,2,-4,0) |
| 67.40 | 1.3894 | 1.1 | (3,-3,0,2) |
| 67.40 | 1.3894 | 2.1 | (3,0,-3,2) |
| 69.05 | 1.3602 | 30.5 | (2,0,-2,3) |
| 69.23 | 1.3571 | 1.5 | (4,-3,-1,1) |
| 69.23 | 1.3571 | 2.9 | (4,-1,-3,1) |
Energy Properties
Formation Energy/atom
0.31549
eV/atom
Energy/atom
-39.63174
eV/atom
Energy above Hull
0.4043
eV/atom
Uncorrected Energy
-3.1393
eV/atom
Volume/atom
18.11
ų
c/a Ratio
0.8194
Electronic Properties
Metallic
Metal
Band Gap
0
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
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Au · 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
0.606
Family
Binary Alloy
Matrix Element
Au · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-984597
Reference Citation
The crystal structure and related material properties of Au3S were obtained from the Materials Project database (MP-ID: mp-984597, 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_Au3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88795869
_cell_length_b 5.88795869
_cell_length_c 4.82459300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000774
_symmetry_Int_Tables_number 1
_chemical_formula_structural Au3S
_chemical_formula_sum 'Au6 S2'
_cell_volume 144.85076350
_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
Au Au0 1 0.16626100 0.33252300 0.25000000 1.0
Au Au1 1 0.66747700 0.83373900 0.25000000 1.0
Au Au2 1 0.16626100 0.83373900 0.25000000 1.0
Au Au3 1 0.83373900 0.66747700 0.75000000 1.0
Au Au4 1 0.33252300 0.16626100 0.75000000 1.0
Au Au5 1 0.83373900 0.16626100 0.75000000 1.0
S S6 1 0.33333300 0.66666700 0.75000000 1.0
S S7 1 0.66666700 0.33333300 0.25000000 1.0
