Basic Information
Formula
SmAl3Pd2
MP-ID
mp-11539
Elements
3
Sites
6
Density
6.9003
g/cm³
Volume
106.88
ų
Cell a
5.4254
Å
Cell b
5.4254
Å
Cell c
4.1929
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 |
|---|---|---|---|
| 21.19 | 4.1929 | 65.4 | (0,0,0,1) |
| 28.53 | 3.1284 | 7.2 | (1,0,-1,1) |
| 28.53 | 3.1284 | 3.6 | (0,1,-1,1) |
| 33.02 | 2.7127 | 30.6 | (2,-1,-1,0) |
| 33.02 | 2.7127 | 61.3 | (1,1,-2,0) |
| 38.31 | 2.3493 | 5.3 | (2,0,-2,0) |
| 38.31 | 2.3493 | 2.6 | (0,2,-2,0) |
| 39.57 | 2.2776 | 50.0 | (2,-1,-1,1) |
| 39.57 | 2.2776 | 100.0 | (1,1,-2,1) |
| 43.15 | 2.0964 | 25.2 | (0,0,0,2) |
| 55.39 | 1.6588 | 13.9 | (2,-1,-1,2) |
| 55.39 | 1.6588 | 27.7 | (1,1,-2,2) |
| 56.26 | 1.6353 | 1.1 | (3,-1,-2,1) |
| 56.26 | 1.6353 | 1.1 | (2,1,-3,1) |
| 56.26 | 1.6353 | 1.1 | (1,2,-3,1) |
| 58.97 | 1.5662 | 11.4 | (3,0,-3,0) |
| 58.97 | 1.5662 | 5.7 | (0,3,-3,0) |
| 59.06 | 1.5642 | 3.0 | (2,0,-2,2) |
| 59.06 | 1.5642 | 1.5 | (0,2,-2,2) |
| 63.40 | 1.4672 | 24.6 | (3,0,-3,1) |
| 63.40 | 1.4672 | 12.3 | (0,3,-3,1) |
| 66.95 | 1.3976 | 2.8 | (0,0,0,3) |
| 69.27 | 1.3564 | 6.1 | (4,-2,-2,0) |
| 69.27 | 1.3564 | 12.1 | (2,2,-4,0) |
Energy Properties
Formation Energy/atom
-0.90461
eV/atom
Energy/atom
-16.87963
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.8796
eV/atom
Volume/atom
17.81
ų
c/a Ratio
0.7728
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
111.237
GPa
GVRH
63.557
GPa
Young's Modulus E
160.166
GPa
Poisson Ratio ν
0.260
Pugh Ratio K/G
1.750
Vickers Hardness Est.
8.789
GPa
Ductility
Brittle
Anisotropy
0.031
Lame λ
68.866
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.500
Element Family
PostTransition-Noble
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0310
Homogeneous Poisson ν
0.2600
Debye Temperature
441.2
K
Sound Velocity
3,373.3
m/s
Homogeneity
0.2600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11539
Reference Citation
The crystal structure and related material properties of SmAl3Pd2 were obtained from the Materials Project database (MP-ID: mp-11539, 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_SmAl3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42541091
_cell_length_b 5.42540872
_cell_length_c 4.19286401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001343
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAl3Pd2
_chemical_formula_sum 'Sm1 Al3 Pd2'
_cell_volume 106.88246151
_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
Sm Sm0 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 0.33333300 0.66666700 -0.00000000 1.0
Pd Pd5 1 0.66666700 0.33333300 -0.00000000 1.0
