Li3Al
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-975868 · Space group: I4/mmm (#139)
Basic Information
Formula
Li3Al
MP-ID
mp-975868
Elements
2
Sites
4
Density
1.1931
g/cm³
Volume
66.54
ų
Cell a
5.1666
Å
Cell b
5.1666
Å
Cell c
5.1666
Å
α Angle
135.61
°
β Angle
135.61
°
γ Angle
64.58
°
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 |
|---|---|---|---|
| 20.33 | 4.3677 | 38.3 | (1,1,-1) |
| 24.99 | 3.5635 | 89.8 | (1,0,0) |
| 32.44 | 2.7599 | 22.0 | (0,0,1) |
| 38.58 | 2.3339 | 26.7 | (2,1,-1) |
| 38.59 | 2.3331 | 100.0 | (1,1,0) |
| 41.34 | 2.1838 | 20.5 | (2,2,-2) |
| 46.54 | 1.9515 | 29.0 | (1,-1,1) |
| 51.28 | 1.7818 | 11.3 | (2,0,0) |
| 53.51 | 1.7125 | 10.0 | (2,2,-1) |
| 53.54 | 1.7117 | 19.9 | (1,0,1) |
| 57.82 | 1.5946 | 7.9 | (3,2,-2) |
| 61.99 | 1.4971 | 12.8 | (2,1,0) |
| 63.95 | 1.4559 | 1.5 | (3,3,-3) |
| 63.98 | 1.4552 | 22.3 | (3,1,-1) |
| 67.93 | 1.3799 | 9.3 | (0,0,2) |
| 71.73 | 1.3158 | 4.2 | (1,1,1) |
| 73.55 | 1.2877 | 14.5 | (3,3,-2) |
| 73.61 | 1.2868 | 3.9 | (2,-1,1) |
| 77.27 | 1.2348 | 6.8 | (3,2,-1) |
| 77.31 | 1.2342 | 3.4 | (1,-1,2) |
| 80.87 | 1.1886 | 3.0 | (4,3,-3) |
| 80.93 | 1.1878 | 3.0 | (3,0,0) |
| 80.94 | 1.1877 | 21.7 | (2,0,1) |
| 82.70 | 1.1669 | 2.9 | (4,2,-2) |
Energy Properties
Formation Energy/atom
-0.07758
eV/atom
Energy/atom
-3.55063
eV/atom
Energy above Hull
0.0594
eV/atom
Uncorrected Energy
-3.5506
eV/atom
Volume/atom
16.63
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
26.875
GPa
GVRH
18.203
GPa
Young's Modulus E
44.551
GPa
Poisson Ratio ν
0.224
Pugh Ratio K/G
1.476
Vickers Hardness Est.
3.922
GPa
Ductility
Ductile
Anisotropy
3.968
Lame λ
14.740
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 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
0.682
Family
Binary Alloy
Matrix Element
Li · 0.750
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
3.9680
Homogeneous Poisson ν
0.2240
Debye Temperature
504.1
K
Sound Velocity
4,323.4
m/s
Homogeneity
0.2240
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-975868
Reference Citation
The crystal structure and related material properties of Li3Al were obtained from the Materials Project database (MP-ID: mp-975868, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Li3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16654603
_cell_length_b 5.16654603
_cell_length_c 5.16654603
_cell_angle_alpha 135.61483917
_cell_angle_beta 135.61483917
_cell_angle_gamma 64.57636526
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Al
_chemical_formula_sum 'Li3 Al1'
_cell_volume 66.53509411
_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 0.74999900 0.25000000 0.49999800 1.0
Li Li1 1 0.25000000 0.74999900 0.49999800 1.0
Li Li2 1 0.50000000 0.50000000 0.00000000 1.0
Al Al3 1 0.00000000 -0.00000000 0.00000000 1.0
