Basic Information
Formula
LaAl3Pd2
MP-ID
mp-30815
Elements
3
Sites
6
Density
6.4431
g/cm³
Volume
111.51
ų
Cell a
5.5139
Å
Cell b
5.5139
Å
Cell c
4.2353
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
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 |
|---|---|---|---|
| 20.98 | 4.2353 | 41.9 | (0,0,0,1) |
| 28.16 | 3.1686 | 5.1 | (1,0,-1,1) |
| 32.48 | 2.7569 | 40.5 | (2,-1,-1,0) |
| 32.48 | 2.7569 | 20.3 | (1,1,-2,0) |
| 37.68 | 2.3876 | 1.5 | (2,-2,0,0) |
| 37.68 | 2.3876 | 3.0 | (2,0,-2,0) |
| 38.98 | 2.3105 | 100.0 | (2,-1,-1,1) |
| 42.70 | 2.1177 | 16.7 | (0,0,0,2) |
| 43.51 | 2.0799 | 1.3 | (2,0,-2,1) |
| 54.65 | 1.6794 | 27.3 | (2,-1,-1,2) |
| 55.33 | 1.6604 | 1.6 | (3,-1,-2,1) |
| 57.94 | 1.5917 | 3.8 | (3,-3,0,0) |
| 57.94 | 1.5917 | 7.6 | (3,0,-3,0) |
| 58.24 | 1.5843 | 1.7 | (2,0,-2,2) |
| 62.32 | 1.4900 | 16.5 | (3,0,-3,1) |
| 62.32 | 1.4900 | 8.2 | (0,3,-3,1) |
| 66.20 | 1.4118 | 1.8 | (0,0,0,3) |
| 68.01 | 1.3785 | 8.2 | (4,-2,-2,0) |
| 68.01 | 1.3785 | 4.1 | (2,2,-4,0) |
| 72.05 | 1.3108 | 8.2 | (4,-2,-2,1) |
| 74.59 | 1.2724 | 3.5 | (3,-3,0,2) |
| 74.59 | 1.2724 | 7.1 | (3,0,-3,2) |
| 75.69 | 1.2566 | 13.9 | (2,-1,-1,3) |
| 83.72 | 1.1553 | 9.3 | (4,-2,-2,2) |
Energy Properties
Formation Energy/atom
-0.88616
eV/atom
Energy/atom
-16.86316
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.8632
eV/atom
Volume/atom
18.59
ų
c/a Ratio
0.7681
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
102.670
GPa
GVRH
56.516
GPa
Young's Modulus E
143.261
GPa
Poisson Ratio ν
0.267
Pugh Ratio K/G
1.817
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.025
Lame λ
64.993
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
0.683
Family
Al-based Alloy
Matrix Element
Al · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30815
Reference Citation
The crystal structure and related material properties of LaAl3Pd2 were obtained from the Materials Project database (MP-ID: mp-30815, 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_LaAl3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51386802
_cell_length_b 5.51386783
_cell_length_c 4.23531601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000723
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAl3Pd2
_chemical_formula_sum 'La1 Al3 Pd2'
_cell_volume 111.51393437
_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
La La0 1 0.00000000 -0.00000000 0.00000000 1.0
Al Al1 1 0.50000000 -0.00000000 0.50000000 1.0
Al Al2 1 0.50000000 0.50000000 0.50000000 1.0
Al Al3 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd4 1 0.66666700 0.33333300 0.00000000 1.0
Pd Pd5 1 0.33333300 0.66666700 -0.00000000 1.0
