Basic Information
Formula
SmSbPd
MP-ID
mp-1019103
Elements
3
Sites
6
Density
8.7517
g/cm³
Volume
143.65
ų
Cell a
4.5971
Å
Cell b
4.5971
Å
Cell c
7.8488
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
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 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.33 | 3.9812 | 2.0 | (1,0,-1,0) |
| 22.66 | 3.9244 | 3.8 | (0,0,0,2) |
| 32.02 | 2.7948 | 100.0 | (1,0,-1,2) |
| 39.19 | 2.2985 | 39.5 | (2,-1,-1,0) |
| 39.19 | 2.2985 | 19.7 | (1,1,-2,0) |
| 45.75 | 1.9834 | 3.3 | (2,-1,-1,2) |
| 46.27 | 1.9622 | 12.2 | (0,0,0,4) |
| 51.48 | 1.7753 | 26.1 | (2,0,-2,2) |
| 62.21 | 1.4924 | 30.0 | (2,-1,-1,4) |
| 66.56 | 1.4050 | 8.0 | (3,-2,-1,2) |
| 66.56 | 1.4050 | 15.9 | (3,-1,-2,2) |
| 71.03 | 1.3271 | 3.4 | (3,-3,0,0) |
| 71.03 | 1.3271 | 6.7 | (3,0,-3,0) |
| 76.68 | 1.2428 | 8.0 | (1,0,-1,6) |
| 84.26 | 1.1493 | 4.3 | (4,-2,-2,0) |
| 84.26 | 1.1493 | 2.1 | (2,2,-4,0) |
| 89.06 | 1.0993 | 11.5 | (3,0,-3,4) |
| 89.69 | 1.0932 | 1.9 | (2,-2,0,6) |
| 89.69 | 1.0932 | 3.7 | (2,0,-2,6) |
Energy Properties
Formation Energy/atom
-1.16599
eV/atom
Energy/atom
-27.29922
eV/atom
Energy above Hull
0.0308
eV/atom
Uncorrected Energy
-5.7293
eV/atom
Volume/atom
23.94
ų
c/a Ratio
1.7073
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sm · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
4.0445
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.489%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4543
smaller = more stable mixing
VEC
7.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.069
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1019103
Reference Citation
The crystal structure and related material properties of SmSbPd were obtained from the Materials Project database (MP-ID: mp-1019103, 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_SmSbPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59708441
_cell_length_b 4.59708441
_cell_length_c 7.84877900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000589
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSbPd
_chemical_formula_sum 'Sm2 Sb2 Pd2'
_cell_volume 143.64736466
_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 0.00000000 0.00000000 0.50000000 1.0
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb2 1 0.33333300 0.66666700 0.75000000 1.0
Sb Sb3 1 0.66666700 0.33333300 0.25000000 1.0
Pd Pd4 1 0.33333300 0.66666700 0.25000000 1.0
Pd Pd5 1 0.66666700 0.33333300 0.75000000 1.0
