In2Au3
传统材料 TRAMP-ID: mp-1017579 · Space group: P-3m1 (#164)
Basic Information
Formula
In2Au3
MP-ID
mp-1017579
Elements
2
Sites
5
Density
12.8266
g/cm³
Volume
106.23
ų
Cell a
4.6203
Å
Cell b
4.6202
Å
Cell c
5.7462
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 15.42 | 5.7462 | 73.3 | (0,0,0,1) |
| 22.22 | 4.0013 | 8.6 | (1,0,-1,0) |
| 22.22 | 4.0012 | 8.6 | (1,-1,0,0) |
| 22.22 | 4.0012 | 8.6 | (0,1,-1,0) |
| 27.16 | 3.2836 | 37.7 | (1,0,-1,-1) |
| 27.16 | 3.2836 | 37.7 | (0,1,-1,1) |
| 27.16 | 3.2836 | 37.7 | (1,-1,0,1) |
| 31.13 | 2.8731 | 16.3 | (0,0,0,2) |
| 38.58 | 2.3338 | 96.9 | (1,0,-1,-2) |
| 38.58 | 2.3338 | 96.9 | (0,1,-1,2) |
| 38.58 | 2.3338 | 96.9 | (1,-1,0,2) |
| 38.99 | 2.3101 | 100.0 | (2,-1,-1,0) |
| 38.99 | 2.3101 | 100.0 | (1,1,-2,0) |
| 38.99 | 2.3101 | 100.0 | (1,-2,1,0) |
| 42.16 | 2.1434 | 6.5 | (2,-1,-1,-1) |
| 42.16 | 2.1434 | 6.5 | (1,1,-2,-1) |
| 42.16 | 2.1434 | 13.0 | (2,-1,-1,1) |
| 42.16 | 2.1434 | 6.5 | (1,-2,1,-1) |
| 42.16 | 2.1434 | 6.5 | (1,-2,1,1) |
| 45.33 | 2.0006 | 1.3 | (2,0,-2,0) |
| 45.33 | 2.0006 | 1.3 | (2,-2,0,0) |
| 45.33 | 2.0006 | 1.3 | (0,2,-2,0) |
| 48.16 | 1.8894 | 8.4 | (2,0,-2,1) |
| 48.16 | 1.8894 | 8.4 | (2,-2,0,-1) |
Energy Properties
Formation Energy/atom
-0.22413
eV/atom
Energy/atom
-39.60654
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-39.6065
eV/atom
Volume/atom
21.25
ų
c/a Ratio
1.2437
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Au · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.832
Family
Binary Alloy
Matrix Element
Au · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1017579
Reference Citation
The crystal structure and related material properties of In2Au3 were obtained from the Materials Project database (MP-ID: mp-1017579, 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_In2Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62025663
_cell_length_b 4.62015385
_cell_length_c 5.74619816
_cell_angle_alpha 89.99977492
_cell_angle_beta 90.00047404
_cell_angle_gamma 119.99936698
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2Au3
_chemical_formula_sum 'In2 Au3'
_cell_volume 106.22739652
_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
In In0 1 0.66670977 0.33335589 0.32167020 1.0
In In1 1 0.33329023 0.66664411 0.67832980 1.0
Au Au2 1 0.66667311 0.33333706 0.80654473 1.0
Au Au3 1 0.33332689 0.66666294 0.19345527 1.0
Au Au4 1 0.00000000 0.00000000 0.00000000 1.0
