AuS
Traditional Materials TRAMP-ID: mp-984598 · Space group: P6_3mc (#186)
Basic Information
Formula
AuS
MP-ID
mp-984598
Elements
2
Sites
4
Density
8.3273
g/cm³
Volume
91.34
ų
Cell a
3.9331
Å
Cell b
3.9331
Å
Cell c
6.8182
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
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 |
|---|---|---|---|
| 26.14 | 3.4091 | 33.9 | (0,0,0,2) |
| 26.16 | 3.4062 | 12.4 | (1,-1,0,0) |
| 26.16 | 3.4062 | 24.9 | (1,0,-1,0) |
| 29.31 | 3.0471 | 100.0 | (1,0,-1,1) |
| 37.32 | 2.4096 | 6.8 | (1,-1,0,2) |
| 37.32 | 2.4096 | 13.7 | (1,0,-1,2) |
| 46.16 | 1.9666 | 21.4 | (2,-1,-1,0) |
| 46.16 | 1.9666 | 10.7 | (1,1,-2,0) |
| 48.13 | 1.8905 | 41.9 | (1,0,-1,3) |
| 53.78 | 1.7045 | 3.9 | (0,0,0,4) |
| 53.82 | 1.7035 | 19.3 | (2,-1,-1,2) |
| 53.82 | 1.7035 | 9.7 | (1,1,-2,2) |
| 53.83 | 1.7031 | 1.7 | (2,-2,0,0) |
| 53.83 | 1.7031 | 3.4 | (2,0,-2,0) |
| 55.62 | 1.6523 | 17.5 | (2,0,-2,1) |
| 60.76 | 1.5243 | 4.1 | (1,0,-1,4) |
| 60.80 | 1.5236 | 1.7 | (2,-2,0,2) |
| 60.80 | 1.5236 | 3.4 | (2,0,-2,2) |
| 68.90 | 1.3629 | 14.4 | (2,0,-2,3) |
| 73.53 | 1.2880 | 9.5 | (2,-1,-1,4) |
| 73.57 | 1.2874 | 2.7 | (3,-1,-2,0) |
| 73.57 | 1.2874 | 1.4 | (2,1,-3,0) |
| 75.03 | 1.2660 | 3.1 | (1,-1,0,5) |
| 75.03 | 1.2660 | 6.2 | (1,0,-1,5) |
Energy Properties
Formation Energy/atom
0.05659
eV/atom
Energy/atom
-29.25291
eV/atom
Energy above Hull
0.1453
eV/atom
Uncorrected Energy
-3.4881
eV/atom
Volume/atom
22.84
ų
c/a Ratio
1.7335
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0007
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Au · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.612
Family
Binary Alloy
Matrix Element
Au · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-984598
Reference Citation
The crystal structure and related material properties of AuS were obtained from the Materials Project database (MP-ID: mp-984598, 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_AuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93311654
_cell_length_b 3.93311654
_cell_length_c 6.81817500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000915
_symmetry_Int_Tables_number 1
_chemical_formula_structural AuS
_chemical_formula_sum 'Au2 S2'
_cell_volume 91.34238905
_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 0.66666700 0.33333300 0.51031400 1.0
Au Au1 1 0.33333300 0.66666700 0.01031400 1.0
S S2 1 0.66666700 0.33333300 0.86468500 1.0
S S3 1 0.33333300 0.66666700 0.36468500 1.0
