NaSm(CuPt)2
High-Entropy Materials HEAMP-ID: mp-3246706 · Space group: Imm2 (#44)
Basic Information
Formula
NaSm(CuPt)2
MP-ID
mp-3246706
Elements
4
Sites
6
Density
11.2368
g/cm³
Volume
102.06
ų
Cell a
5.0428
Å
Cell b
5.2360
Å
Cell c
5.2360
Å
α Angle
63.63
°
β Angle
61.21
°
γ Angle
61.21
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 20.13 | 4.4102 | 13.8 | (0,1,0) |
| 21.39 | 4.1549 | 68.5 | (1,1,1) |
| 21.39 | 4.1549 | 68.5 | (1,0,0) |
| 23.90 | 3.7232 | 23.0 | (1,1,0) |
| 24.28 | 3.6660 | 46.7 | (0,1,1) |
| 32.44 | 2.7602 | 1.5 | (0,1,-1) |
| 34.33 | 2.6123 | 24.9 | (1,2,1) |
| 34.33 | 2.6123 | 8.3 | (1,0,-1) |
| 35.61 | 2.5214 | 43.4 | (2,1,1) |
| 39.18 | 2.2991 | 100.0 | (1,-1,1) |
| 39.18 | 2.2991 | 100.0 | (1,2,0) |
| 40.36 | 2.2348 | 25.8 | (0,2,1) |
| 40.93 | 2.2051 | 50.2 | (0,2,0) |
| 40.93 | 2.2051 | 50.2 | (0,0,2) |
| 41.04 | 2.1993 | 45.5 | (1,2,2) |
| 41.04 | 2.1993 | 45.5 | (1,-1,-1) |
| 41.24 | 2.1889 | 50.5 | (2,2,1) |
| 43.57 | 2.0775 | 79.0 | (2,2,2) |
| 48.93 | 1.8616 | 12.2 | (2,0,2) |
| 48.93 | 1.8616 | 12.2 | (2,2,0) |
| 49.74 | 1.8330 | 11.8 | (0,2,2) |
| 51.18 | 1.7848 | 1.6 | (0,2,-1) |
| 52.97 | 1.7287 | 2.2 | (1,2,-1) |
| 53.26 | 1.7201 | 16.8 | (1,3,1) |
Energy Properties
Formation Energy/atom
-0.63546
eV/atom
Energy/atom
-26.96315
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.9632
eV/atom
Volume/atom
17.01
ų
c/a Ratio
1.0383
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
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
0.5612
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.523%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5189
smaller = more stable mixing
VEC
8.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-27.953
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3246706
Reference Citation
The crystal structure and related material properties of NaSm(CuPt)2 were obtained from the Materials Project database (MP-ID: mp-3246706, 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_NaSm(CuPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04274945
_cell_length_b 5.23603198
_cell_length_c 5.23603180
_cell_angle_alpha 63.62736387
_cell_angle_beta 61.21376157
_cell_angle_gamma 61.21377043
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSm(CuPt)2
_chemical_formula_sum 'Na1 Sm1 Cu2 Pt2'
_cell_volume 102.05606622
_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
Na Na0 1 0.24608821 0.25391179 0.25391179 1.0
Sm Sm1 1 0.99614312 0.00385688 0.00385688 1.0
Cu Cu2 1 0.12849948 0.62249437 0.62249437 1.0
Cu Cu3 1 0.62650979 0.62249437 0.62249437 1.0
Pt Pt4 1 0.62637970 0.62232818 0.12491342 1.0
Pt Pt5 1 0.62637970 0.12491342 0.62232818 1.0
