AsAu3
传统材料 TRAMP-ID: mp-984353 · Space group: P6_3/mmc (#194)
Basic Information
Formula
AsAu3
MP-ID
mp-984353
Elements
2
Sites
8
Density
14.9526
g/cm³
Volume
147.88
ų
Cell a
5.9590
Å
Cell b
5.9590
Å
Cell c
4.8089
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 |
|---|---|---|---|
| 17.18 | 5.1606 | 5.8 | (1,0,-1,0) |
| 25.32 | 3.5182 | 15.1 | (1,0,-1,1) |
| 29.99 | 2.9795 | 2.2 | (1,1,-2,0) |
| 29.99 | 2.9795 | 4.4 | (2,-1,-1,0) |
| 34.77 | 2.5803 | 23.8 | (2,0,-2,0) |
| 34.77 | 2.5803 | 11.9 | (2,-2,0,0) |
| 37.40 | 2.4045 | 39.1 | (0,0,0,2) |
| 39.64 | 2.2737 | 100.0 | (2,0,-2,1) |
| 39.64 | 2.2737 | 50.0 | (2,-2,0,1) |
| 48.66 | 1.8712 | 3.7 | (2,-1,-1,2) |
| 50.49 | 1.8075 | 3.3 | (3,-1,-2,1) |
| 50.49 | 1.8075 | 1.6 | (3,-2,-1,1) |
| 51.98 | 1.7591 | 15.3 | (2,0,-2,2) |
| 51.98 | 1.7591 | 7.7 | (2,-2,0,2) |
| 60.48 | 1.5308 | 1.5 | (1,0,-1,3) |
| 62.33 | 1.4898 | 8.9 | (2,2,-4,0) |
| 62.33 | 1.4898 | 17.8 | (4,-2,-2,0) |
| 68.97 | 1.3616 | 29.9 | (2,0,-2,3) |
| 73.39 | 1.2902 | 2.8 | (4,0,-4,0) |
| 73.39 | 1.2902 | 1.4 | (4,-4,0,0) |
| 75.00 | 1.2664 | 10.6 | (2,2,-4,2) |
| 75.00 | 1.2664 | 21.1 | (4,-2,-2,2) |
| 76.44 | 1.2461 | 15.1 | (4,0,-4,1) |
| 76.44 | 1.2461 | 7.5 | (4,-4,0,1) |
Energy Properties
Formation Energy/atom
0.15076
eV/atom
Energy/atom
-41.46484
eV/atom
Energy above Hull
0.1508
eV/atom
Uncorrected Energy
-3.4694
eV/atom
Volume/atom
18.49
ų
c/a Ratio
0.8070
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0037
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Au · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.706
Family
Binary Alloy
Matrix Element
Au · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-984353
Reference Citation
The crystal structure and related material properties of AsAu3 were obtained from the Materials Project database (MP-ID: mp-984353, 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_AsAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95898491
_cell_length_b 5.95898491
_cell_length_c 4.80890700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998792
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsAu3
_chemical_formula_sum 'As2 Au6'
_cell_volume 147.88415168
_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
As As0 1 0.33333300 0.66666700 0.75000000 1.0
As As1 1 0.66666700 0.33333300 0.25000000 1.0
Au Au2 1 0.16683200 0.33366400 0.25000000 1.0
Au Au3 1 0.66633600 0.83316800 0.25000000 1.0
Au Au4 1 0.16683200 0.83316800 0.25000000 1.0
Au Au5 1 0.83316800 0.66633600 0.75000000 1.0
Au Au6 1 0.33366400 0.16683200 0.75000000 1.0
Au Au7 1 0.83316800 0.16683200 0.75000000 1.0
