Basic Information
Formula
SmCu4Ag
MP-ID
mp-867863
Elements
3
Sites
6
Density
9.3636
g/cm³
Volume
90.87
ų
Cell a
5.0461
Å
Cell b
5.0463
Å
Cell c
5.0461
Å
α Angle
120.00
°
β Angle
90.00
°
γ Angle
120.00
°
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.57 | 4.1205 | 13.6 | (1,0,0) |
| 21.57 | 4.1205 | 13.6 | (0,0,1) |
| 21.57 | 4.1202 | 13.5 | (0,1,-1) |
| 21.57 | 4.1202 | 13.5 | (1,-1,0) |
| 24.95 | 3.5688 | 6.3 | (0,1,0) |
| 24.96 | 3.5681 | 6.2 | (1,-1,1) |
| 24.96 | 3.5681 | 6.2 | (1,0,-1) |
| 35.58 | 2.5234 | 100.0 | (1,0,1) |
| 35.58 | 2.5233 | 100.0 | (1,1,-1) |
| 35.58 | 2.5232 | 100.0 | (1,-1,-1) |
| 35.58 | 2.5232 | 100.0 | (1,-2,1) |
| 35.58 | 2.5230 | 100.0 | (2,-1,0) |
| 35.58 | 2.5230 | 100.0 | (0,1,-2) |
| 41.98 | 2.1521 | 96.0 | (1,1,0) |
| 41.98 | 2.1520 | 96.0 | (0,1,1) |
| 41.99 | 2.1519 | 96.0 | (0,2,-1) |
| 41.99 | 2.1519 | 96.0 | (1,-2,0) |
| 41.99 | 2.1518 | 95.9 | (2,-1,1) |
| 41.99 | 2.1518 | 96.0 | (1,-1,2) |
| 41.99 | 2.1517 | 95.9 | (2,0,-1) |
| 41.99 | 2.1517 | 95.9 | (1,0,-2) |
| 41.99 | 2.1517 | 96.0 | (1,1,-2) |
| 41.99 | 2.1516 | 96.0 | (1,-2,2) |
| 41.99 | 2.1516 | 96.0 | (2,-1,-1) |
Energy Properties
Formation Energy/atom
-0.20567
eV/atom
Energy/atom
-15.95167
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.9517
eV/atom
Volume/atom
15.15
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
KVRH
100.508
GPa
GVRH
31.012
GPa
Young's Modulus E
84.360
GPa
Poisson Ratio ν
0.360
Pugh Ratio K/G
3.241
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.022
Lame λ
79.833
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.667
Element Family
3d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000
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
10.8356
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.899%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2745
smaller = more stable mixing
VEC
10.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.889
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7897
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-867863
Reference Citation
The crystal structure and related material properties of SmCu4Ag were obtained from the Materials Project database (MP-ID: mp-867863, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_SmCu4Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04606585
_cell_length_b 5.04630569
_cell_length_c 5.04605066
_cell_angle_alpha 119.99607698
_cell_angle_beta 89.99873586
_cell_angle_gamma 119.99532214
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCu4Ag
_chemical_formula_sum 'Sm1 Cu4 Ag1'
_cell_volume 90.87079252
_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 0.99995382 -0.00000038 0.00002067 1.0
Cu Cu1 1 0.37649100 0.75299834 0.12937979 1.0
Cu Cu2 1 0.37640227 0.24699025 0.62349111 1.0
Cu Cu3 1 0.37650623 0.75300591 0.62360597 1.0
Cu Cu4 1 0.87063090 0.24700447 0.62350983 1.0
Ag Ag5 1 0.75001278 0.49999840 0.24999264 1.0
