LiAu3
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-975909 · Space group: I4/mmm (#139)
Basic Information
Formula
LiAu3
MP-ID
mp-975909
Elements
2
Sites
4
Density
15.1003
g/cm³
Volume
65.74
ų
Cell a
5.0296
Å
Cell b
5.0296
Å
Cell c
5.0296
Å
α Angle
133.53
°
β Angle
133.53
°
γ Angle
67.83
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 21.29 | 4.1739 | 11.5 | (1,1,-1) |
| 24.84 | 3.5843 | 32.0 | (1,0,-1) |
| 31.89 | 2.8063 | 8.6 | (1,-1,0) |
| 38.66 | 2.3289 | 100.0 | (2,0,-1) |
| 39.55 | 2.2784 | 9.7 | (2,1,-2) |
| 43.36 | 2.0869 | 18.2 | (2,2,-2) |
| 45.72 | 1.9844 | 31.3 | (1,-1,1) |
| 50.96 | 1.7922 | 4.7 | (2,0,-2) |
| 52.73 | 1.7361 | 8.6 | (2,-1,-1) |
| 54.82 | 1.6746 | 3.8 | (3,1,-2) |
| 60.13 | 1.5389 | 2.9 | (3,2,-3) |
| 62.02 | 1.4964 | 5.3 | (3,0,-2) |
| 64.83 | 1.4381 | 22.4 | (3,1,-3) |
| 66.65 | 1.4032 | 10.3 | (2,-2,0) |
| 70.85 | 1.3300 | 1.8 | (3,-1,-1) |
| 72.32 | 1.3066 | 1.7 | (2,-1,-2) |
| 75.80 | 1.2550 | 1.5 | (2,-2,1) |
| 76.41 | 1.2465 | 14.2 | (3,3,-4) |
| 78.68 | 1.2161 | 2.7 | (4,1,-3) |
| 79.80 | 1.2019 | 25.5 | (3,-1,-2) |
| 80.37 | 1.1948 | 1.3 | (3,0,-3) |
| 82.91 | 1.1644 | 11.7 | (4,0,-2) |
| 84.91 | 1.1421 | 1.2 | (4,3,-4) |
| 85.18 | 1.1392 | 1.2 | (4,2,-4) |
Energy Properties
Formation Energy/atom
-0.37749
eV/atom
Energy/atom
-38.91289
eV/atom
Energy above Hull
0.0042
eV/atom
Uncorrected Energy
-38.9129
eV/atom
Volume/atom
16.44
ų
c/a Ratio
1.0000
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
102.226
GPa
GVRH
31.714
GPa
Young's Modulus E
86.225
GPa
Poisson Ratio ν
0.359
Pugh Ratio K/G
3.223
Vickers Hardness Est.
0.842
GPa
Ductility
Brittle
Anisotropy
0.820
Lame λ
81.083
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
0.884
Family
Binary Alloy
Matrix Element
Au · 0.750
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.8200
Homogeneous Poisson ν
0.3590
Debye Temperature
191.0
K
Sound Velocity
1,631.5
m/s
Homogeneity
0.3590
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-975909
Reference Citation
The crystal structure and related material properties of LiAu3 were obtained from the Materials Project database (MP-ID: mp-975909, 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_LiAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02958822
_cell_length_b 5.02958822
_cell_length_c 5.02958822
_cell_angle_alpha 133.52516330
_cell_angle_beta 133.52516330
_cell_angle_gamma 67.83060561
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAu3
_chemical_formula_sum 'Li1 Au3'
_cell_volume 65.74315071
_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
Li Li0 1 -0.00000000 -0.00000000 -0.00000000 1.0
Au Au1 1 0.75000100 0.25000100 0.50000000 1.0
Au Au2 1 0.25000100 0.75000100 0.50000000 1.0
Au Au3 1 0.50000000 0.50000000 0.00000000 1.0
