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LaAu3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-864901 · Space group: P6_3/mmc (#194)

Basic Information

Formula
LaAu3
MP-ID
mp-864901
Elements
2
Sites
8
Density
13.3411
g/cm³
Volume
181.67
ų
Cell a
6.6809
Å
Cell b
6.6809
Å
Cell c
4.7000
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
Hexagonal P
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 24)
2θd (Å)Ihkl
15.31 5.7858 10.1 (1,0,-1,0)
15.31 5.7858 20.1 (1,-1,0,0)
30.91 2.8929 50.9 (2,0,-2,0)
30.91 2.8929 25.5 (2,-2,0,0)
36.47 2.4636 50.0 (2,0,-2,1)
36.47 2.4636 100.0 (2,0,-2,-1)
36.47 2.4636 100.0 (2,-2,0,1)
36.47 2.4636 50.0 (2,-2,0,-1)
38.30 2.3500 62.1 (0,0,0,2)
41.28 2.1868 1.0 (2,1,-3,0)
41.28 2.1868 1.0 (1,2,-3,0)
41.28 2.1868 1.0 (3,-1,-2,0)
41.28 2.1868 2.1 (3,-2,-1,0)
41.28 2.1868 1.0 (2,-3,1,0)
41.47 2.1773 1.9 (1,0,-1,2)
41.47 2.1773 3.8 (1,0,-1,-2)
45.76 1.9827 1.1 (2,1,-3,1)
45.76 1.9827 4.2 (3,-1,-2,1)
45.76 1.9827 2.1 (3,-1,-2,-1)
45.76 1.9827 5.3 (3,-2,-1,-1)
50.00 1.8240 6.8 (2,0,-2,2)
50.00 1.8240 27.1 (2,0,-2,-2)
50.00 1.8240 6.8 (2,-2,0,-2)
51.20 1.7842 2.6 (3,0,-3,1)
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Energy Properties

Formation Energy/atom
-0.68369
eV/atom
Energy/atom
-4.37311
eV/atom
Energy above Hull
0.0215
eV/atom
Uncorrected Energy
-46.1339
eV/atom
Volume/atom
22.71
ų
c/a Ratio
0.7035

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

KVRH
77.617
GPa
GVRH
20.513
GPa
Young's Modulus E
56.557
GPa
Poisson Ratio ν
0.379
Pugh Ratio K/G
3.784
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
1.965
Lame λ
63.942
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Au · 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
0.872
Family
Binary Alloy
Matrix Element
Au · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.9650
Homogeneous Poisson ν
0.3790
Debye Temperature
147.1
K
Sound Velocity
1,399.6
m/s
Homogeneity
0.3790

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-864901
Reference Citation

The crystal structure and related material properties of LaAu3 were obtained from the Materials Project database (MP-ID: mp-864901, 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_LaAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68087120
_cell_length_b   6.68086940
_cell_length_c   4.69999003
_cell_angle_alpha   89.99999968
_cell_angle_beta   89.99999115
_cell_angle_gamma   119.99996672
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAu3
_chemical_formula_sum   'La2 Au6'
_cell_volume   181.67442537
_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
  La  La0  1  0.66666592  0.33333407  0.25000353  1.0
  La  La1  1  0.33333295  0.66666741  0.75000231  1.0
  Au  Au2  1  0.15085813  0.84914224  0.25000260  1.0
  Au  Au3  1  0.69828362  0.84914197  0.25000257  1.0
  Au  Au4  1  0.15085813  0.30171638  0.25000260  1.0
  Au  Au5  1  0.84914155  0.69828423  0.74999945  1.0
  Au  Au6  1  0.30171596  0.15085854  0.74999945  1.0
  Au  Au7  1  0.84914174  0.15085815  0.74999950  1.0
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