Li3Ga2
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-9568 · Space group: R-3m (#166)
Basic Information
Formula
Li3Ga2
MP-ID
mp-9568
Elements
2
Sites
5
Density
3.6209
g/cm³
Volume
73.50
ų
Cell a
5.2000
Å
Cell b
5.2000
Å
Cell c
5.2000
Å
α Angle
48.99
°
β Angle
48.99
°
γ Angle
48.99
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
Yes
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 |
|---|---|---|---|
| 19.44 | 4.5654 | 100.0 | (1,1,1) |
| 24.71 | 3.6025 | 24.1 | (1,0,0) |
| 27.20 | 3.2783 | 43.5 | (1,0,1) |
| 27.20 | 3.2783 | 87.0 | (1,1,0) |
| 35.57 | 2.5236 | 9.9 | (2,1,1) |
| 39.48 | 2.2827 | 2.2 | (2,2,2) |
| 40.86 | 2.2087 | 94.7 | (2,2,1) |
| 41.91 | 2.1558 | 58.8 | (1,-1,0) |
| 41.91 | 2.1558 | 29.4 | (1,0,-1) |
| 46.59 | 1.9494 | 50.5 | (2,0,1) |
| 46.59 | 1.9494 | 10.1 | (2,1,0) |
| 49.26 | 1.8499 | 1.2 | (1,-1,1) |
| 49.26 | 1.8499 | 2.4 | (1,1,-1) |
| 50.68 | 1.8012 | 7.6 | (0,2,0) |
| 50.68 | 1.8012 | 15.3 | (2,0,0) |
| 52.82 | 1.7331 | 19.7 | (3,2,2) |
| 58.93 | 1.5673 | 2.0 | (3,1,2) |
| 58.93 | 1.5673 | 2.0 | (3,2,1) |
| 59.39 | 1.5562 | 14.6 | (3,3,2) |
| 59.96 | 1.5427 | 19.8 | (3,1,1) |
| 59.96 | 1.5427 | 9.9 | (1,1,3) |
| 66.62 | 1.4039 | 1.4 | (2,-1,0) |
| 66.62 | 1.4039 | 1.4 | (2,0,-1) |
| 67.80 | 1.3823 | 3.1 | (2,-1,1) |
Energy Properties
Formation Energy/atom
-0.36898
eV/atom
Energy/atom
-6.37812
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.3781
eV/atom
Volume/atom
14.70
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
38.440
GPa
GVRH
28.594
GPa
Young's Modulus E
68.738
GPa
Poisson Ratio ν
0.202
Pugh Ratio K/G
1.344
Vickers Hardness Est.
7.060
GPa
Ductility
Ductile
Anisotropy
2.213
Lame λ
19.377
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.667
Family
Binary Alloy
Matrix Element
Li · 0.600
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.2130
Homogeneous Poisson ν
0.2020
Debye Temperature
377.0
K
Sound Velocity
3,103.0
m/s
Homogeneity
0.2020
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9568
Reference Citation
The crystal structure and related material properties of Li3Ga2 were obtained from the Materials Project database (MP-ID: mp-9568, 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_Li3Ga2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19995133
_cell_length_b 5.19995137
_cell_length_c 5.19995135
_cell_angle_alpha 48.98574474
_cell_angle_beta 48.98573926
_cell_angle_gamma 48.98575020
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ga2
_chemical_formula_sum 'Li3 Ga2'
_cell_volume 73.49958388
_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 0.59574400 0.59574400 0.59574400 1.0
Li Li1 1 0.40425600 0.40425600 0.40425600 1.0
Li Li2 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga3 1 0.20004600 0.20004600 0.20004600 1.0
Ga Ga4 1 0.79995400 0.79995400 0.79995400 1.0
