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In3Au

Traditional Materials TRA

MP-ID: mp-973498 · Space group: I4/mmm (#139)

Basic Information

Formula
In3Au
MP-ID
mp-973498
Elements
2
Sites
4
Density
9.2335
g/cm³
Volume
97.37
ų
Cell a
5.8026
Å
Cell b
5.8026
Å
Cell c
5.8026
Å
α Angle
134.65
°
β Angle
134.65
°
γ Angle
66.08
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 17)
2θd (Å)Ihkl
18.24 4.8643 2.2 (1,1,-1)
21.87 4.0648 6.0 (1,0,0)
28.21 3.1636 1.7 (0,0,1)
33.80 2.6521 100.0 (1,1,0)
34.15 2.6257 2.1 (2,1,-1)
36.96 2.4322 19.6 (2,2,-2)
40.32 2.2370 30.7 (1,-1,1)
44.58 2.0324 1.1 (2,0,0)
46.33 1.9598 1.9 (1,0,1)
53.84 1.7028 1.3 (2,1,0)
55.84 1.6465 23.3 (3,1,-1)
58.34 1.5818 10.2 (0,0,2)
64.59 1.4430 15.0 (3,3,-2)
69.15 1.3585 24.4 (2,0,1)
71.09 1.3260 11.3 (2,2,0)
78.68 1.2161 2.1 (4,4,-4)
87.14 1.1185 3.4 (2,-2,2)
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Energy Properties

Formation Energy/atom
-0.07600
eV/atom
Energy/atom
-29.65619
eV/atom
Energy above Hull
0.1628
eV/atom
Uncorrected Energy
-2.8910
eV/atom
Volume/atom
24.34
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0005
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.613
Family
Binary Alloy
Matrix Element
In · 0.750

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-973498
Reference Citation

The crystal structure and related material properties of In3Au were obtained from the Materials Project database (MP-ID: mp-973498, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_In3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.80257460
_cell_length_b   5.80257460
_cell_length_c   5.80257460
_cell_angle_alpha   134.64793796
_cell_angle_beta   134.64793796
_cell_angle_gamma   66.07771930
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In3Au
_chemical_formula_sum   'In3 Au1'
_cell_volume   97.36798060
_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  0.75000000  0.25000000  0.50000000  1.0
  In  In1  1  0.25000000  0.75000000  0.50000000  1.0
  In  In2  1  0.50000000  0.50000000  0.00000000  1.0
  Au  Au3  1  0.00000000  0.00000000  0.00000000  1.0
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