LiAu3
Traditional Materials TRAMP-ID: mp-1185333 · Space group: P6_3/mmc (#194)
Basic Information
Formula
LiAu3
MP-ID
mp-1185333
Elements
2
Sites
8
Density
15.1600
g/cm³
Volume
130.97
ų
Cell a
5.6058
Å
Cell b
5.6058
Å
Cell c
4.8123
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 |
|---|---|---|---|
| 18.27 | 4.8548 | 11.2 | (1,0,-1,0) |
| 26.07 | 3.4177 | 37.0 | (1,0,-1,1) |
| 31.93 | 2.8029 | 9.4 | (2,-1,-1,0) |
| 31.93 | 2.8029 | 4.7 | (1,1,-2,0) |
| 37.03 | 2.4274 | 23.0 | (2,0,-2,0) |
| 37.37 | 2.4062 | 30.0 | (0,0,0,2) |
| 41.67 | 2.1673 | 100.0 | (2,0,-2,1) |
| 41.90 | 2.1559 | 2.9 | (1,0,-1,2) |
| 49.69 | 1.8349 | 1.9 | (3,-1,-2,0) |
| 49.95 | 1.8257 | 5.5 | (2,-1,-1,2) |
| 49.95 | 1.8257 | 2.7 | (1,1,-2,2) |
| 53.44 | 1.7145 | 6.0 | (3,-1,-2,1) |
| 53.44 | 1.7145 | 3.0 | (2,1,-3,1) |
| 53.63 | 1.7089 | 16.1 | (2,0,-2,2) |
| 56.90 | 1.6183 | 2.8 | (3,0,-3,0) |
| 60.81 | 1.5231 | 3.6 | (1,0,-1,3) |
| 63.79 | 1.4591 | 1.8 | (3,-1,-2,2) |
| 66.75 | 1.4015 | 11.2 | (4,-2,-2,0) |
| 66.75 | 1.4015 | 5.6 | (2,2,-4,0) |
| 70.07 | 1.3428 | 1.0 | (3,-3,0,2) |
| 70.07 | 1.3428 | 2.0 | (3,0,-3,2) |
| 70.35 | 1.3383 | 21.8 | (2,0,-2,3) |
| 72.96 | 1.2967 | 1.4 | (4,-3,-1,1) |
| 72.96 | 1.2967 | 2.9 | (4,-1,-3,1) |
Energy Properties
Formation Energy/atom
-0.37645
eV/atom
Energy/atom
-38.91185
eV/atom
Energy above Hull
0.0053
eV/atom
Uncorrected Energy
-38.9119
eV/atom
Volume/atom
16.37
ų
c/a Ratio
0.8585
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
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
0.883
Family
Binary Alloy
Matrix Element
Au · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1185333
Reference Citation
The crystal structure and related material properties of LiAu3 were obtained from the Materials Project database (MP-ID: mp-1185333, 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 5.60583159
_cell_length_b 5.60583159
_cell_length_c 4.81232373
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000598
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAu3
_chemical_formula_sum 'Li2 Au6'
_cell_volume 130.96810187
_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
Li Li0 1 0.66666700 0.33333300 0.25000000 1.0
Li Li1 1 0.33333300 0.66666700 0.75000000 1.0
Au Au2 1 0.83146172 0.16853828 0.75000000 1.0
Au Au3 1 0.66292144 0.83146172 0.25000000 1.0
Au Au4 1 0.16853828 0.33707856 0.25000000 1.0
Au Au5 1 0.16853828 0.83146172 0.25000000 1.0
Au Au6 1 0.83146172 0.66292144 0.75000000 1.0
Au Au7 1 0.33707856 0.16853828 0.75000000 1.0
