Basic Information
Formula
SmGa2Ni
MP-ID
mp-1025423
Elements
3
Sites
8
Density
7.8580
g/cm³
Volume
147.29
ų
Cell a
4.1075
Å
Cell b
4.1399
Å
Cell c
8.9056
Å
α Angle
103.44
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 10.21 | 8.6618 | 4.8 | (0,0,1) |
| 20.51 | 4.3309 | 5.1 | (0,0,2) |
| 26.49 | 3.3647 | 14.8 | (0,1,1) |
| 26.49 | 3.3644 | 15.0 | (0,1,-2) |
| 29.98 | 2.9803 | 29.6 | (1,0,2) |
| 29.98 | 2.9803 | 29.6 | (1,0,-2) |
| 30.97 | 2.8873 | 10.8 | (0,0,3) |
| 31.10 | 2.8754 | 20.6 | (1,1,0) |
| 31.10 | 2.8753 | 20.7 | (1,1,-1) |
| 33.73 | 2.6571 | 3.5 | (0,1,2) |
| 33.74 | 2.6569 | 3.6 | (0,1,-3) |
| 34.46 | 2.6029 | 100.0 | (1,1,1) |
| 34.46 | 2.6028 | 99.6 | (1,1,-2) |
| 38.10 | 2.3621 | 29.5 | (1,0,3) |
| 40.43 | 2.2310 | 7.4 | (1,1,2) |
| 40.43 | 2.2309 | 7.3 | (1,1,-3) |
| 41.71 | 2.1655 | 3.3 | (0,0,4) |
| 42.56 | 2.1243 | 37.6 | (0,1,3) |
| 42.56 | 2.1241 | 37.6 | (0,1,-4) |
| 43.73 | 2.0699 | 55.4 | (0,2,-1) |
| 44.09 | 2.0537 | 54.1 | (2,0,0) |
| 47.46 | 1.9156 | 23.2 | (1,0,4) |
| 48.23 | 1.8869 | 2.2 | (1,1,3) |
| 48.23 | 1.8868 | 2.2 | (1,1,-4) |
Energy Properties
Formation Energy/atom
-0.63555
eV/atom
Energy/atom
-4.77428
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.8550
eV/atom
Volume/atom
18.41
ų
c/a Ratio
2.1681
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
Ga · 0.500
Element Family
PostTransition-Noble
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.7950
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.351%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2944
smaller = more stable mixing
VEC
5.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025423
Reference Citation
The crystal structure and related material properties of SmGa2Ni were obtained from the Materials Project database (MP-ID: mp-1025423, 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_SmGa2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10748079
_cell_length_b 4.13985510
_cell_length_c 8.90554555
_cell_angle_alpha 103.43543666
_cell_angle_beta 89.99999905
_cell_angle_gamma 90.00000028
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGa2Ni
_chemical_formula_sum 'Sm2 Ga4 Ni2'
_cell_volume 147.28886846
_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 0.49999999 0.35792378 0.71586504 1.0
Sm Sm1 1 0.50000001 0.64206109 0.28409953 1.0
Ga Ga2 1 0.00000001 0.20939972 0.41884011 1.0
Ga Ga3 1 0.00000000 0.79048468 0.58094612 1.0
Ga Ga4 1 0.49999999 0.00003421 0.00006601 1.0
Ga Ga5 1 -0.00000000 0.50003415 0.00006567 1.0
Ni Ni6 1 0.00000002 0.07364247 0.14623066 1.0
Ni Ni7 1 -0.00000001 0.92641990 0.85388686 1.0
