AuC
传统材料 TRAMP-ID: mp-1008661 · Space group: P-6m2 (#187)
Basic Information
Formula
AuC
MP-ID
mp-1008661
Elements
2
Sites
2
Density
12.9564
g/cm³
Volume
26.78
ų
Cell a
3.2510
Å
Cell b
3.2510
Å
Cell c
2.9261
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
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 9)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 30.55 | 2.9261 | 34.6 | (0,0,0,1) |
| 31.78 | 2.8155 | 100.0 | (1,0,-1,0) |
| 44.67 | 2.0288 | 88.3 | (1,0,-1,1) |
| 56.62 | 1.6255 | 22.8 | (2,-1,-1,0) |
| 63.60 | 1.4631 | 5.4 | (0,0,0,2) |
| 65.71 | 1.4210 | 25.0 | (2,-1,-1,1) |
| 66.41 | 1.4077 | 12.6 | (2,0,-2,0) |
| 72.86 | 1.2982 | 19.5 | (1,0,-1,2) |
| 74.85 | 1.2686 | 19.6 | (2,0,-2,1) |
Energy Properties
Formation Energy/atom
2.24747
eV/atom
Energy/atom
-28.01862
eV/atom
Energy above Hull
2.2475
eV/atom
Uncorrected Energy
-4.0038
eV/atom
Volume/atom
13.39
ų
c/a Ratio
0.9001
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Au · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
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-1008661
Reference Citation
The crystal structure and related material properties of AuC were obtained from the Materials Project database (MP-ID: mp-1008661, 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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_AuC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25103980
_cell_length_b 3.25103980
_cell_length_c 2.92610200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999597
_symmetry_Int_Tables_number 1
_chemical_formula_structural AuC
_chemical_formula_sum 'Au1 C1'
_cell_volume 26.78333685
_cell_formula_units_Z 1
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 0.00000000 0.00000000 0.00000000 1.0
C C1 1 0.33333300 0.66666700 0.50000000 1.0
