Basic Information
Formula
SrSn3Pd
MP-ID
mp-30834
Elements
3
Sites
5
Density
6.9271
g/cm³
Volume
131.88
ų
Cell a
4.8054
Å
Cell b
4.8054
Å
Cell c
6.6444
Å
α Angle
111.19
°
β Angle
111.19
°
γ Angle
89.99
°
Space Group
I4mm
Point Group
4mm
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 |
|---|---|---|---|
| 15.52 | 5.7113 | 20.1 | (0,0,1) |
| 20.04 | 4.4300 | 11.5 | (1,0,0) |
| 20.05 | 4.4288 | 11.4 | (1,0,-1) |
| 26.22 | 3.3983 | 2.4 | (1,1,-1) |
| 26.23 | 3.3975 | 2.4 | (1,-1,0) |
| 29.94 | 2.9848 | 24.6 | (1,0,1) |
| 29.95 | 2.9838 | 24.8 | (1,0,-2) |
| 30.61 | 2.9211 | 35.8 | (1,1,0) |
| 30.62 | 2.9199 | 71.4 | (1,-1,1) |
| 30.62 | 2.9198 | 35.6 | (1,1,-2) |
| 31.32 | 2.8557 | 13.6 | (0,0,2) |
| 37.43 | 2.4027 | 100.0 | (2,0,-1) |
| 40.74 | 2.2150 | 3.8 | (2,0,0) |
| 40.75 | 2.2144 | 3.9 | (2,0,-2) |
| 41.28 | 2.1868 | 14.8 | (1,1,1) |
| 41.30 | 2.1860 | 29.6 | (1,-1,2) |
| 41.31 | 2.1857 | 14.8 | (1,1,-3) |
| 42.81 | 2.1124 | 1.7 | (2,1,-1) |
| 42.82 | 2.1120 | 1.6 | (2,1,-2) |
| 42.82 | 2.1119 | 1.7 | (2,-1,0) |
| 42.82 | 2.1117 | 1.6 | (2,-1,-1) |
| 43.87 | 2.0635 | 14.8 | (1,0,2) |
| 43.89 | 2.0629 | 14.8 | (1,0,-3) |
| 47.78 | 1.9038 | 3.8 | (0,0,3) |
Energy Properties
Formation Energy/atom
-0.57912
eV/atom
Energy/atom
-4.35932
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.0522
eV/atom
Volume/atom
26.38
ų
c/a Ratio
1.3827
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
56.392
GPa
GVRH
13.412
GPa
Young's Modulus E
37.280
GPa
Poisson Ratio ν
0.390
Pugh Ratio K/G
4.205
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.262
Lame λ
47.451
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sn · 0.600
Element Family
PostTransition-Noble
Solute Fraction
0.400
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.9903
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.727%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4380
smaller = more stable mixing
VEC
4.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.010
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30834
Reference Citation
The crystal structure and related material properties of SrSn3Pd were obtained from the Materials Project database (MP-ID: mp-30834, 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_SrSn3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80538447
_cell_length_b 4.80538447
_cell_length_c 6.64436871
_cell_angle_alpha 111.18515958
_cell_angle_beta 111.18515996
_cell_angle_gamma 89.98720191
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSn3Pd
_chemical_formula_sum 'Sr1 Sn3 Pd1'
_cell_volume 131.88394139
_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
Sr Sr0 1 0.99695059 0.99695057 0.99410872 1.0
Sn Sn1 1 0.41156653 0.41156652 0.82275060 1.0
Sn Sn2 1 0.74593991 0.24573668 0.49159347 1.0
Sn Sn3 1 0.24573669 0.74593993 0.49159349 1.0
Pd Pd4 1 0.64080628 0.64080630 0.28195372 1.0
