Basic Information
Formula
SmPd
MP-ID
mp-31380
Elements
2
Sites
4
Density
9.0975
g/cm³
Volume
93.74
ų
Cell a
3.8031
Å
Cell b
4.6100
Å
Cell c
5.6747
Å
α Angle
90.00
°
β Angle
109.58
°
γ Angle
90.00
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 16.58 | 5.3466 | 3.9 | (0,0,1) |
| 25.51 | 3.4914 | 8.1 | (0,1,1) |
| 31.63 | 2.8291 | 100.0 | (1,1,-1) |
| 33.52 | 2.6733 | 30.9 | (0,0,2) |
| 34.49 | 2.6007 | 10.3 | (1,0,-2) |
| 34.49 | 2.6007 | 10.3 | (1,0,1) |
| 38.95 | 2.3126 | 17.8 | (0,1,2) |
| 39.08 | 2.3050 | 32.8 | (0,2,0) |
| 39.80 | 2.2651 | 33.2 | (1,1,-2) |
| 39.80 | 2.2651 | 33.2 | (1,1,1) |
| 47.83 | 1.9016 | 18.3 | (2,0,-1) |
| 52.41 | 1.7457 | 17.3 | (0,2,2) |
| 52.99 | 1.7282 | 3.3 | (1,1,-3) |
| 52.99 | 1.7282 | 3.3 | (1,1,2) |
| 53.09 | 1.7250 | 6.0 | (1,2,-2) |
| 53.09 | 1.7250 | 6.0 | (1,2,1) |
| 54.99 | 1.6699 | 1.1 | (2,1,-2) |
| 54.99 | 1.6699 | 1.1 | (2,1,0) |
| 55.26 | 1.6623 | 5.7 | (0,1,3) |
| 59.67 | 1.5495 | 5.8 | (2,0,-3) |
| 59.67 | 1.5495 | 5.8 | (2,0,1) |
| 63.32 | 1.4688 | 4.2 | (2,1,-3) |
| 63.32 | 1.4688 | 4.2 | (2,1,1) |
| 63.41 | 1.4668 | 15.6 | (2,2,-1) |
Energy Properties
Formation Energy/atom
-0.88436
eV/atom
Energy/atom
-27.23105
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.2311
eV/atom
Volume/atom
23.43
ų
c/a Ratio
1.4921
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
75.905
GPa
GVRH
26.496
GPa
Young's Modulus E
71.203
GPa
Poisson Ratio ν
0.344
Pugh Ratio K/G
2.865
Vickers Hardness Est.
0.970
GPa
Ductility
Brittle
Anisotropy
0.410
Lame λ
58.241
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sm · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4100
Homogeneous Poisson ν
0.3440
Debye Temperature
267.4
K
Sound Velocity
1,917.1
m/s
Homogeneity
0.3440
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31380
Reference Citation
The crystal structure and related material properties of SmPd were obtained from the Materials Project database (MP-ID: mp-31380, 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_SmPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80311758
_cell_length_b 4.61000701
_cell_length_c 5.67469497
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.57830048
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmPd
_chemical_formula_sum 'Sm2 Pd2'
_cell_volume 93.73888487
_cell_formula_units_Z 2
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 0.13667499 0.75000000 0.27335097 1.0
Sm Sm1 1 0.86332501 0.25000000 0.72664903 1.0
Pd Pd2 1 0.41433140 0.75000000 0.82866279 1.0
Pd Pd3 1 0.58566860 0.25000000 0.17133721 1.0
