Basic Information
Formula
Sm2Cu2Ni5
MP-ID
mp-3295929
Elements
3
Sites
18
Density
9.2316
g/cm³
Volume
259.48
ų
Cell a
4.9917
Å
Cell b
4.9917
Å
Cell c
12.3656
Å
α Angle
78.36
°
β Angle
78.36
°
γ Angle
60.00
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 20.69 | 4.2922 | 4.3 | (1,1,1) |
| 22.18 | 4.0083 | 3.3 | (0,0,3) |
| 22.81 | 3.8982 | 1.3 | (1,1,2) |
| 29.72 | 3.0063 | 4.4 | (0,0,4) |
| 32.32 | 2.7698 | 46.1 | (1,0,-3) |
| 34.32 | 2.6128 | 38.8 | (1,1,-3) |
| 35.98 | 2.4958 | 19.9 | (2,1,1) |
| 35.98 | 2.4958 | 39.8 | (1,2,1) |
| 40.77 | 2.2134 | 6.2 | (1,1,-4) |
| 41.87 | 2.1576 | 27.5 | (2,2,1) |
| 41.87 | 2.1576 | 13.8 | (0,2,1) |
| 42.10 | 2.1461 | 6.9 | (2,2,2) |
| 42.10 | 2.1461 | 3.5 | (0,2,0) |
| 42.68 | 2.1187 | 20.0 | (2,1,-2) |
| 42.68 | 2.1187 | 100.0 | (2,1,4) |
| 43.03 | 2.1019 | 1.8 | (2,2,0) |
| 43.03 | 2.1019 | 3.6 | (2,0,2) |
| 43.72 | 2.0705 | 2.4 | (2,2,3) |
| 43.72 | 2.0705 | 1.2 | (0,2,-1) |
| 45.25 | 2.0042 | 17.6 | (0,0,6) |
| 45.37 | 1.9991 | 1.5 | (1,1,6) |
| 45.51 | 1.9932 | 9.0 | (2,2,-1) |
| 46.60 | 1.9491 | 10.9 | (2,2,4) |
| 46.60 | 1.9491 | 5.5 | (0,2,-2) |
Energy Properties
Formation Energy/atom
-0.28952
eV/atom
Energy/atom
-15.96374
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.9637
eV/atom
Volume/atom
14.42
ų
c/a Ratio
2.4773
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0021
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.556
Element Family
3d-TM
Solute Fraction
0.444
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9950
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2727
J/mol·K
Ω Parameter
6.5361
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.012%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3065
smaller = more stable mixing
VEC
9.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.975
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9057
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295929
Reference Citation
The crystal structure and related material properties of Sm2Cu2Ni5 were obtained from the Materials Project database (MP-ID: mp-3295929, 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_Sm2Cu2Ni5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99164641
_cell_length_b 4.99164604
_cell_length_c 12.36555379
_cell_angle_alpha 78.35561151
_cell_angle_beta 78.35561417
_cell_angle_gamma 59.99999204
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Cu2Ni5
_chemical_formula_sum 'Sm4 Cu4 Ni10'
_cell_volume 259.48033948
_cell_formula_units_Z 2
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 0.95033183 0.95033183 0.14900551 1.0
Sm Sm1 1 0.04966817 0.04966817 0.85099449 1.0
Sm Sm2 1 0.85309475 0.85309475 0.44071676 1.0
Sm Sm3 1 0.14690525 0.14690525 0.55928324 1.0
Cu Cu4 1 0.72193080 0.72193080 0.83420760 1.0
Cu Cu5 1 0.27806920 0.27806920 0.16579240 1.0
Cu Cu6 1 0.61144990 0.61144990 0.16564929 1.0
Cu Cu7 1 0.38855010 0.38855010 0.83435071 1.0
Ni Ni8 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni9 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni10 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni11 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni12 1 0.39008487 0.39008487 0.33008619 1.0
Ni Ni13 1 0.88974506 0.39008487 0.33008619 1.0
Ni Ni14 1 0.39008487 0.88974506 0.33008619 1.0
Ni Ni15 1 0.60991513 0.60991513 0.66991381 1.0
Ni Ni16 1 0.11025494 0.60991513 0.66991381 1.0
Ni Ni17 1 0.60991513 0.11025494 0.66991381 1.0
