Basic Information
Formula
Sm(GaPd)2
MP-ID
mp-30909
Elements
3
Sites
5
Density
8.9463
g/cm³
Volume
93.30
ų
Cell a
4.2082
Å
Cell b
4.2082
Å
Cell c
6.0506
Å
α Angle
110.35
°
β Angle
110.35
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 16.83 | 5.2683 | 4.1 | (0,0,1) |
| 22.75 | 3.9081 | 1.9 | (1,0,0) |
| 22.75 | 3.9081 | 1.9 | (1,0,-1) |
| 30.03 | 2.9757 | 3.3 | (1,-1,0) |
| 33.23 | 2.6965 | 35.6 | (1,0,1) |
| 33.23 | 2.6965 | 11.9 | (1,0,-2) |
| 34.03 | 2.6342 | 9.0 | (0,0,2) |
| 34.62 | 2.5909 | 100.0 | (1,-1,1) |
| 42.99 | 2.1041 | 51.1 | (2,0,-1) |
| 46.02 | 1.9724 | 3.6 | (1,1,1) |
| 46.02 | 1.9724 | 7.1 | (1,-1,2) |
| 46.02 | 1.9724 | 3.6 | (1,1,-3) |
| 46.47 | 1.9540 | 1.0 | (2,0,0) |
| 48.30 | 1.8843 | 19.8 | (1,0,2) |
| 55.39 | 1.6588 | 16.4 | (2,-1,1) |
| 55.39 | 1.6588 | 5.5 | (2,1,-3) |
| 55.93 | 1.6440 | 4.4 | (2,0,1) |
| 55.93 | 1.6440 | 2.2 | (0,2,-3) |
| 55.93 | 1.6440 | 2.2 | (2,0,-3) |
| 61.29 | 1.5124 | 11.7 | (1,1,2) |
| 61.29 | 1.5124 | 3.9 | (1,1,-4) |
| 62.42 | 1.4878 | 8.3 | (2,-2,0) |
| 62.42 | 1.4878 | 8.3 | (2,2,-2) |
| 66.63 | 1.4037 | 7.4 | (2,1,1) |
Energy Properties
Formation Energy/atom
-0.78310
eV/atom
Energy/atom
-5.01001
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.5430
eV/atom
Volume/atom
18.66
ų
c/a Ratio
1.4378
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
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.400
Element Family
PostTransition-Noble
Solute Fraction
0.600
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.6136
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.457%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3768
smaller = more stable mixing
VEC
6.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-16.030
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30909
Reference Citation
The crystal structure and related material properties of Sm(GaPd)2 were obtained from the Materials Project database (MP-ID: mp-30909, 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_Sm(GaPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20820535
_cell_length_b 4.20820556
_cell_length_c 6.05060469
_cell_angle_alpha 110.34979474
_cell_angle_beta 110.34979147
_cell_angle_gamma 90.00000965
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(GaPd)2
_chemical_formula_sum 'Sm1 Ga2 Pd2'
_cell_volume 93.29686911
_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
Ga Ga1 1 0.62044465 0.62044465 0.24088930 1.0
Ga Ga2 1 0.37955535 0.37955535 0.75911070 1.0
Pd Pd3 1 0.25000000 0.75000000 0.50000000 1.0
Pd Pd4 1 0.75000000 0.25000000 0.50000000 1.0
