SmInPt4
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1077380 · Space group: F-43m (#216)
Basic Information
Formula
SmInPt4
MP-ID
mp-1077380
Elements
3
Sites
6
Density
15.6220
g/cm³
Volume
111.13
ų
Cell a
5.3966
Å
Cell b
5.3966
Å
Cell c
5.3966
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
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 14)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.15 | 4.4063 | 20.4 | (1,1,1) |
| 33.20 | 2.6983 | 17.0 | (2,1,1) |
| 39.15 | 2.3011 | 100.0 | (2,2,1) |
| 40.96 | 2.2032 | 53.0 | (2,2,2) |
| 47.66 | 1.9080 | 11.1 | (2,2,0) |
| 52.25 | 1.7509 | 5.4 | (3,2,2) |
| 59.32 | 1.5579 | 6.3 | (3,3,2) |
| 63.32 | 1.4688 | 32.8 | (3,3,1) |
| 69.70 | 1.3492 | 30.2 | (4,2,2) |
| 73.40 | 1.2900 | 4.0 | (4,3,2) |
| 79.41 | 1.2067 | 2.7 | (4,3,1) |
| 82.96 | 1.1639 | 11.7 | (4,4,3) |
| 84.14 | 1.1506 | 20.8 | (4,4,2) |
| 88.83 | 1.1016 | 2.7 | (4,4,4) |
Energy Properties
Formation Energy/atom
-0.79590
eV/atom
Energy/atom
-6.08961
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-43.9389
eV/atom
Volume/atom
18.52
ų
c/a Ratio
1.0000
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
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pt · 0.667
Element Family
5d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8676
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.2129
J/mol·K
Ω Parameter
5.1048
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.026%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4183
smaller = more stable mixing
VEC
8.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.340
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7897
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.586
Family
Pt-rich Multi-Component
Matrix Element
Pt · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1077380
Reference Citation
The crystal structure and related material properties of SmInPt4 were obtained from the Materials Project database (MP-ID: mp-1077380, 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_SmInPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39659236
_cell_length_b 5.39659236
_cell_length_c 5.39659236
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmInPt4
_chemical_formula_sum 'Sm1 In1 Pt4'
_cell_volume 111.13320614
_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
In In1 1 0.25000000 0.25000000 0.25000000 1.0
Pt Pt2 1 0.62446333 0.62446333 0.12661001 1.0
Pt Pt3 1 0.62446333 0.12661001 0.62446333 1.0
Pt Pt4 1 0.12661001 0.62446333 0.62446333 1.0
Pt Pt5 1 0.62446333 0.62446333 0.62446333 1.0
