Basic Information
Formula
LiAl2Pd
MP-ID
mp-30817
Elements
3
Sites
4
Density
5.0090
g/cm³
Volume
55.47
ų
Cell a
4.2808
Å
Cell b
4.2808
Å
Cell c
4.2808
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
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 |
|---|---|---|---|
| 25.48 | 3.4953 | 100.0 | (1,0,0) |
| 29.51 | 3.0270 | 5.6 | (1,1,0) |
| 29.51 | 3.0270 | 11.1 | (1,0,1) |
| 42.22 | 2.1404 | 33.4 | (1,2,1) |
| 42.22 | 2.1404 | 66.8 | (2,1,1) |
| 49.97 | 1.8253 | 7.7 | (1,2,0) |
| 49.97 | 1.8253 | 15.5 | (2,1,0) |
| 49.97 | 1.8253 | 23.2 | (2,1,2) |
| 52.35 | 1.7476 | 1.1 | (0,2,0) |
| 52.35 | 1.7476 | 2.3 | (2,2,2) |
| 52.35 | 1.7476 | 1.1 | (0,0,2) |
| 61.24 | 1.5135 | 5.4 | (2,2,0) |
| 61.24 | 1.5135 | 10.9 | (2,0,2) |
| 67.43 | 1.3889 | 3.1 | (1,3,1) |
| 67.43 | 1.3889 | 6.2 | (1,-2,0) |
| 67.43 | 1.3889 | 7.7 | (2,0,-1) |
| 67.43 | 1.3889 | 1.5 | (1,1,3) |
| 69.43 | 1.3537 | 1.4 | (1,3,2) |
| 69.43 | 1.3537 | 2.8 | (2,-1,1) |
| 77.19 | 1.2358 | 2.7 | (1,3,0) |
| 77.19 | 1.2358 | 5.5 | (3,3,2) |
| 77.19 | 1.2358 | 10.9 | (1,1,-2) |
| 77.19 | 1.2358 | 10.9 | (3,0,1) |
| 77.19 | 1.2358 | 2.7 | (0,1,3) |
Energy Properties
Formation Energy/atom
-0.66666
eV/atom
Energy/atom
-10.36950
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.3695
eV/atom
Volume/atom
13.87
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
104.819
GPa
GVRH
56.274
GPa
Young's Modulus E
143.196
GPa
Poisson Ratio ν
0.272
Pugh Ratio K/G
1.863
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
2.768
Lame λ
67.303
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.674
Family
Al-based Alloy
Matrix Element
Al · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30817
Reference Citation
The crystal structure and related material properties of LiAl2Pd were obtained from the Materials Project database (MP-ID: mp-30817, 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_LiAl2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28078786
_cell_length_b 4.28078846
_cell_length_c 4.28078700
_cell_angle_alpha 60.00000359
_cell_angle_beta 59.99999895
_cell_angle_gamma 59.99999056
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAl2Pd
_chemical_formula_sum 'Li1 Al2 Pd1'
_cell_volume 55.46973271
_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
Al Al1 1 0.25000000 0.25000000 0.25000000 1.0
Al Al2 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd3 1 0.50000000 0.50000000 0.50000000 1.0
