Basic Information
Formula
SmInCu
MP-ID
mp-1179530
Elements
3
Sites
9
Density
8.3335
g/cm³
Volume
196.50
ų
Cell a
7.5148
Å
Cell b
7.5148
Å
Cell c
4.0180
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.68 | 3.7574 | 4.6 | (2,-1,-1,0) |
| 26.06 | 3.4189 | 4.4 | (1,0,-1,1) |
| 27.41 | 3.2540 | 7.7 | (2,0,-2,0) |
| 32.63 | 2.7444 | 100.0 | (2,-1,-1,1) |
| 35.50 | 2.5287 | 53.5 | (2,0,-2,1) |
| 35.50 | 2.5287 | 26.8 | (2,-2,0,1) |
| 36.53 | 2.4598 | 55.8 | (3,-1,-2,0) |
| 41.63 | 2.1693 | 14.1 | (3,0,-3,0) |
| 41.63 | 2.1693 | 7.0 | (3,-3,0,0) |
| 43.12 | 2.0979 | 4.6 | (2,1,-3,1) |
| 43.12 | 2.0979 | 9.2 | (3,-1,-2,1) |
| 45.13 | 2.0090 | 23.3 | (0,0,0,2) |
| 48.45 | 1.8787 | 2.4 | (4,-2,-2,0) |
| 50.57 | 1.8050 | 8.5 | (4,-1,-3,0) |
| 50.57 | 1.8050 | 4.3 | (4,-3,-1,0) |
| 51.59 | 1.7717 | 1.3 | (2,-1,-1,2) |
| 53.61 | 1.7094 | 2.5 | (2,0,-2,2) |
| 53.87 | 1.7019 | 1.6 | (4,-2,-2,1) |
| 55.84 | 1.6465 | 23.4 | (4,-1,-3,1) |
| 56.57 | 1.6270 | 2.4 | (4,0,-4,0) |
| 56.57 | 1.6270 | 1.2 | (4,-4,0,0) |
| 59.40 | 1.5560 | 8.8 | (2,1,-3,2) |
| 59.40 | 1.5560 | 17.7 | (3,-1,-2,2) |
| 61.49 | 1.5081 | 2.0 | (4,0,-4,1) |
Energy Properties
Formation Energy/atom
-0.48235
eV/atom
Energy/atom
-21.53512
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.5351
eV/atom
Volume/atom
21.83
ų
c/a Ratio
0.5347
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
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
5.3651
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.869%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3196
smaller = more stable mixing
VEC
6.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.778
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-1179530
Reference Citation
The crystal structure and related material properties of SmInCu were obtained from the Materials Project database (MP-ID: mp-1179530, 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_SmInCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51480449
_cell_length_b 7.51480449
_cell_length_c 4.01796695
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999445
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmInCu
_chemical_formula_sum 'Sm3 In3 Cu3'
_cell_volume 196.50444938
_cell_formula_units_Z 3
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 0.41279512 0.41279512 0.50000000 1.0
Sm Sm1 1 0.58720488 1.00000000 0.50000000 1.0
Sm Sm2 1 1.00000000 0.58720488 0.50000000 1.0
In In3 1 0.75090375 0.75090375 0.00000000 1.0
In In4 1 0.24909625 1.00000000 -0.00000000 1.0
In In5 1 1.00000000 0.24909625 0.00000000 1.0
Cu Cu6 1 0.66666700 0.33333300 -0.00000000 1.0
Cu Cu7 1 0.33333300 0.66666700 -0.00000000 1.0
Cu Cu8 1 0.00000000 -0.00000000 0.50000000 1.0
