In3Au
Traditional Materials TRAMP-ID: mp-1184506 · Space group: P6_3/mmc (#194)
Basic Information
Formula
In3Au
MP-ID
mp-1184506
Elements
2
Sites
8
Density
8.9275
g/cm³
Volume
201.41
ų
Cell a
6.8931
Å
Cell b
6.8931
Å
Cell c
4.8947
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 |
|---|---|---|---|
| 14.84 | 5.9696 | 9.6 | (1,0,-1,0) |
| 23.50 | 3.7850 | 5.8 | (1,0,-1,1) |
| 25.85 | 3.4466 | 5.0 | (2,-1,-1,0) |
| 29.94 | 2.9848 | 38.5 | (2,0,-2,0) |
| 35.22 | 2.5484 | 50.0 | (2,-2,0,1) |
| 35.22 | 2.5484 | 100.0 | (2,0,-2,1) |
| 36.72 | 2.4473 | 30.2 | (0,0,0,2) |
| 39.81 | 2.2644 | 1.9 | (1,0,-1,2) |
| 44.20 | 2.0491 | 6.8 | (3,-1,-2,1) |
| 45.45 | 1.9954 | 2.5 | (2,-1,-1,2) |
| 45.59 | 1.9899 | 1.1 | (3,0,-3,0) |
| 48.08 | 1.8925 | 20.6 | (2,0,-2,2) |
| 49.44 | 1.8434 | 1.3 | (3,0,-3,1) |
| 53.15 | 1.7233 | 29.5 | (4,-2,-2,0) |
| 58.88 | 1.5684 | 1.1 | (4,-1,-3,1) |
| 62.20 | 1.4924 | 1.5 | (4,-4,0,0) |
| 62.20 | 1.4924 | 3.0 | (4,0,-4,0) |
| 65.16 | 1.4316 | 24.4 | (2,0,-2,3) |
| 65.37 | 1.4275 | 23.2 | (4,0,-4,1) |
| 66.34 | 1.4090 | 30.0 | (4,-2,-2,2) |
| 68.51 | 1.3695 | 1.5 | (5,-2,-3,0) |
| 71.34 | 1.3221 | 1.8 | (3,-1,-2,3) |
| 74.46 | 1.2742 | 5.3 | (4,0,-4,2) |
| 78.10 | 1.2237 | 3.3 | (0,0,0,4) |
Energy Properties
Formation Energy/atom
-0.07713
eV/atom
Energy/atom
-29.65731
eV/atom
Energy above Hull
0.1616
eV/atom
Uncorrected Energy
-2.8921
eV/atom
Volume/atom
25.18
ų
c/a Ratio
0.7101
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0016
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
In · 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
0.614
Family
Binary Alloy
Matrix Element
In · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184506
Reference Citation
The crystal structure and related material properties of In3Au were obtained from the Materials Project database (MP-ID: mp-1184506, 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_In3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89310248
_cell_length_b 6.89310248
_cell_length_c 4.89466100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000463
_symmetry_Int_Tables_number 1
_chemical_formula_structural In3Au
_chemical_formula_sum 'In6 Au2'
_cell_volume 201.41077496
_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
In In0 1 0.17506100 0.35012300 0.25000000 1.0
In In1 1 0.64987700 0.82493900 0.25000000 1.0
In In2 1 0.17506100 0.82493900 0.25000000 1.0
In In3 1 0.82493900 0.64987700 0.75000000 1.0
In In4 1 0.35012300 0.17506100 0.75000000 1.0
In In5 1 0.82493900 0.17506100 0.75000000 1.0
Au Au6 1 0.33333300 0.66666700 0.75000000 1.0
Au Au7 1 0.66666700 0.33333300 0.25000000 1.0
