AuC
Traditional Materials TRAMP-ID: mp-1183164 · Space group: P6_3mc (#186)
Basic Information
Formula
AuC
MP-ID
mp-1183164
Elements
2
Sites
4
Density
11.5535
g/cm³
Volume
60.07
ų
Cell a
3.4399
Å
Cell b
3.4399
Å
Cell c
5.8619
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 |
|---|---|---|---|
| 30.00 | 2.9791 | 27.1 | (1,0,-1,0) |
| 30.00 | 2.9791 | 13.6 | (1,-1,0,0) |
| 30.50 | 2.9309 | 46.0 | (0,0,0,2) |
| 33.75 | 2.6558 | 100.0 | (1,0,-1,1) |
| 33.75 | 2.6558 | 50.0 | (1,-1,0,1) |
| 43.31 | 2.0893 | 27.0 | (1,0,-1,2) |
| 53.26 | 1.7200 | 10.9 | (1,1,-2,0) |
| 53.26 | 1.7200 | 21.7 | (2,-1,-1,0) |
| 56.31 | 1.6339 | 40.8 | (1,0,-1,3) |
| 62.34 | 1.4895 | 3.4 | (2,0,-2,0) |
| 62.34 | 1.4895 | 1.7 | (2,-2,0,0) |
| 62.62 | 1.4834 | 12.2 | (1,1,-2,2) |
| 62.62 | 1.4834 | 24.5 | (2,-1,-1,2) |
| 63.48 | 1.4655 | 5.5 | (0,0,0,4) |
| 64.55 | 1.4437 | 16.1 | (2,0,-2,1) |
| 64.55 | 1.4437 | 8.0 | (2,-2,0,1) |
| 70.98 | 1.3279 | 4.3 | (2,0,-2,2) |
| 70.98 | 1.3279 | 2.1 | (2,-2,0,2) |
| 71.78 | 1.3150 | 5.8 | (1,0,-1,4) |
| 81.20 | 1.1846 | 9.7 | (2,0,-2,3) |
| 81.20 | 1.1846 | 4.9 | (2,-2,0,3) |
| 86.42 | 1.1260 | 1.4 | (2,1,-3,0) |
| 86.42 | 1.1260 | 1.4 | (3,-1,-2,0) |
| 86.42 | 1.1260 | 1.4 | (3,-2,-1,0) |
Energy Properties
Formation Energy/atom
1.87763
eV/atom
Energy/atom
-28.38847
eV/atom
Energy above Hull
1.8776
eV/atom
Uncorrected Energy
-4.3736
eV/atom
Volume/atom
15.02
ų
c/a Ratio
1.7041
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
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
0.500
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.589
Family
Binary Alloy
Matrix Element
Au · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183164
Reference Citation
The crystal structure and related material properties of AuC were obtained from the Materials Project database (MP-ID: mp-1183164, 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_AuC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43992934
_cell_length_b 3.43992934
_cell_length_c 5.86187700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998722
_symmetry_Int_Tables_number 1
_chemical_formula_structural AuC
_chemical_formula_sum 'Au2 C2'
_cell_volume 60.07121712
_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 0.50496400 1.0
Au Au1 1 0.33333300 0.66666700 0.00496400 1.0
C C2 1 0.66666700 0.33333300 0.87003600 1.0
C C3 1 0.33333300 0.66666700 0.37003600 1.0
