Basic Information
Formula
SmAlCu
MP-ID
mp-979972
Elements
3
Sites
9
Density
6.7296
g/cm³
Volume
178.32
ų
Cell a
7.1316
Å
Cell b
7.1311
Å
Cell c
4.0487
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 |
|---|---|---|---|
| 14.34 | 6.1763 | 12.0 | (1,0,-1,0) |
| 14.34 | 6.1759 | 12.0 | (0,1,-1,0) |
| 14.34 | 6.1759 | 12.0 | (1,-1,0,0) |
| 21.95 | 4.0487 | 74.5 | (0,0,0,1) |
| 24.97 | 3.5658 | 33.5 | (1,1,-2,0) |
| 24.97 | 3.5658 | 33.5 | (2,-1,-1,0) |
| 24.97 | 3.5656 | 33.5 | (1,-2,1,0) |
| 28.91 | 3.0881 | 32.6 | (2,0,-2,0) |
| 28.91 | 3.0879 | 32.6 | (0,2,-2,0) |
| 28.91 | 3.0879 | 32.6 | (2,-2,0,0) |
| 33.49 | 2.6759 | 95.3 | (1,1,-2,1) |
| 33.49 | 2.6759 | 95.2 | (2,-1,-1,1) |
| 33.49 | 2.6758 | 95.3 | (1,-2,1,1) |
| 36.60 | 2.4554 | 100.0 | (2,0,-2,1) |
| 36.60 | 2.4553 | 100.0 | (0,2,-2,1) |
| 36.60 | 2.4553 | 100.0 | (2,-2,0,1) |
| 38.57 | 2.3344 | 15.5 | (2,1,-3,0) |
| 38.57 | 2.3344 | 15.5 | (3,-1,-2,0) |
| 38.57 | 2.3343 | 15.5 | (1,2,-3,0) |
| 38.57 | 2.3343 | 15.5 | (3,-2,-1,0) |
| 38.57 | 2.3342 | 15.5 | (1,-3,2,0) |
| 38.57 | 2.3342 | 15.4 | (2,-3,1,0) |
| 43.98 | 2.0588 | 18.1 | (3,0,-3,0) |
| 43.98 | 2.0586 | 18.1 | (0,3,-3,0) |
Energy Properties
Formation Energy/atom
-0.44361
eV/atom
Energy/atom
-16.21422
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.2142
eV/atom
Volume/atom
19.81
ų
c/a Ratio
0.5677
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
24.9115
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.871%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3001
smaller = more stable mixing
VEC
6.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.444
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-979972
Reference Citation
The crystal structure and related material properties of SmAlCu were obtained from the Materials Project database (MP-ID: mp-979972, 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_SmAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13157836
_cell_length_b 7.13114161
_cell_length_c 4.04867278
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99788731
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAlCu
_chemical_formula_sum 'Sm3 Al3 Cu3'
_cell_volume 178.31885806
_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 0.58317069 0.00000156 0.50000000 1.0
Sm Sm1 1 0.99999102 0.58319304 0.50000000 1.0
Sm Sm2 1 0.41679909 0.41680432 0.50000000 1.0
Al Al3 1 0.22889017 0.99999988 0.00000000 1.0
Al Al4 1 0.00000384 0.22892531 0.00000000 1.0
Al Al5 1 0.77107944 0.77107263 -0.00000000 1.0
Cu Cu6 1 0.99998430 0.00000073 0.50000000 1.0
Cu Cu7 1 0.33332265 0.66666158 0.00000000 1.0
Cu Cu8 1 0.66666080 0.33334096 0.00000000 1.0
