Basic Information
Formula
SmZnGa
MP-ID
mp-1019257
Elements
3
Sites
6
Density
7.4793
g/cm³
Volume
126.77
ų
Cell a
4.4106
Å
Cell b
4.4116
Å
Cell c
7.5224
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.99
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 |
|---|---|---|---|
| 23.28 | 3.8208 | 7.5 | (0,1,-1,0) |
| 23.29 | 3.8200 | 15.0 | (1,0,-1,0) |
| 33.43 | 2.6804 | 50.0 | (0,1,-1,2) |
| 33.43 | 2.6801 | 100.0 | (1,0,-1,2) |
| 40.91 | 2.2058 | 50.4 | (1,1,-2,0) |
| 40.92 | 2.2053 | 25.2 | (2,-1,-1,0) |
| 47.60 | 1.9104 | 1.1 | (0,2,-2,0) |
| 47.61 | 1.9100 | 1.1 | (2,0,-2,0) |
| 47.61 | 1.9100 | 1.1 | (2,-2,0,0) |
| 48.40 | 1.8806 | 15.4 | (0,0,0,4) |
| 53.82 | 1.7033 | 12.8 | (0,2,-2,2) |
| 53.83 | 1.7030 | 25.5 | (2,0,-2,2) |
| 54.37 | 1.6873 | 1.6 | (0,1,-1,4) |
| 54.38 | 1.6872 | 1.6 | (1,0,-1,4) |
| 54.38 | 1.6872 | 1.6 | (1,-1,0,4) |
| 65.19 | 1.4311 | 12.3 | (1,1,-2,4) |
| 65.19 | 1.4311 | 12.3 | (1,-2,1,4) |
| 65.20 | 1.4310 | 12.3 | (2,-1,-1,4) |
| 69.76 | 1.3481 | 5.8 | (1,2,-3,2) |
| 69.76 | 1.3481 | 5.8 | (1,-3,2,2) |
| 69.76 | 1.3480 | 5.8 | (2,1,-3,2) |
| 69.76 | 1.3480 | 5.8 | (2,-3,1,2) |
| 69.78 | 1.3478 | 11.5 | (3,-1,-2,2) |
| 70.24 | 1.3401 | 1.5 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
-0.56289
eV/atom
Energy/atom
-3.56503
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.3365
eV/atom
Volume/atom
21.13
ų
c/a Ratio
1.7055
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
1.2761
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.733%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2719
smaller = more stable mixing
VEC
7.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.584
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-1019257
Reference Citation
The crystal structure and related material properties of SmZnGa were obtained from the Materials Project database (MP-ID: mp-1019257, 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_SmZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41058843
_cell_length_b 4.41157602
_cell_length_c 7.52239497
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99258740
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmZnGa
_chemical_formula_sum 'Sm2 Zn2 Ga2'
_cell_volume 126.76795944
_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 0.00000000 0.00000000 0.50000000 1.0
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn2 1 0.33343138 0.66686375 0.75000000 1.0
Zn Zn3 1 0.66656862 0.33313625 0.25000000 1.0
Ga Ga4 1 0.33322691 0.66645583 0.25000000 1.0
Ga Ga5 1 0.66677309 0.33354417 0.75000000 1.0
