Basic Information
Formula
SmAlGe
MP-ID
mp-3077
Elements
3
Sites
6
Density
6.4027
g/cm³
Volume
129.67
ų
Cell a
4.2146
Å
Cell b
4.2146
Å
Cell c
7.8846
Å
α Angle
105.50
°
β Angle
105.50
°
γ Angle
90.00
°
Space Group
I4_1md
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 21.95 | 4.0493 | 12.6 | (1,0,0) |
| 24.39 | 3.6499 | 14.5 | (0,0,2) |
| 28.01 | 3.1859 | 41.4 | (1,0,1) |
| 32.45 | 2.7591 | 100.0 | (1,1,0) |
| 37.47 | 2.4002 | 22.6 | (1,0,2) |
| 37.47 | 2.4002 | 22.6 | (1,0,-3) |
| 42.92 | 2.1073 | 34.5 | (2,0,-1) |
| 48.29 | 1.8848 | 1.8 | (1,1,2) |
| 48.71 | 1.8693 | 3.3 | (2,1,-1) |
| 48.71 | 1.8693 | 10.9 | (1,0,3) |
| 48.71 | 1.8693 | 10.9 | (1,0,-4) |
| 49.98 | 1.8250 | 2.1 | (2,0,1) |
| 49.98 | 1.8250 | 6.4 | (0,2,1) |
| 49.98 | 1.8249 | 1.8 | (0,0,4) |
| 52.03 | 1.7576 | 7.5 | (2,1,0) |
| 52.03 | 1.7576 | 7.5 | (1,-2,-1) |
| 58.26 | 1.5836 | 6.2 | (2,1,1) |
| 58.26 | 1.5836 | 18.6 | (1,2,1) |
| 61.23 | 1.5139 | 5.1 | (1,0,4) |
| 62.31 | 1.4901 | 11.3 | (2,2,-2) |
| 66.91 | 1.3984 | 6.3 | (2,1,2) |
| 66.91 | 1.3984 | 10.4 | (2,-1,-4) |
| 67.95 | 1.3796 | 2.6 | (2,-2,2) |
| 67.95 | 1.3795 | 1.4 | (0,2,3) |
Energy Properties
Formation Energy/atom
-0.66462
eV/atom
Energy/atom
-5.02701
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.5403
eV/atom
Volume/atom
21.61
ų
c/a Ratio
1.8708
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
3.9845
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.649%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3431
smaller = more stable mixing
VEC
4.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.667
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-3077
Reference Citation
The crystal structure and related material properties of SmAlGe were obtained from the Materials Project database (MP-ID: mp-3077, 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_SmAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21462609
_cell_length_b 4.21462586
_cell_length_c 7.88463007
_cell_angle_alpha 105.50178718
_cell_angle_beta 105.50177949
_cell_angle_gamma 89.99999981
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAlGe
_chemical_formula_sum 'Sm2 Al2 Ge2'
_cell_volume 129.66539138
_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 0.33493693 0.83493693 0.66987386 1.0
Sm Sm1 1 0.58493693 0.58493693 0.16987386 1.0
Al Al2 1 0.91920039 0.41920039 0.83840178 1.0
Al Al3 1 0.16920039 0.16920039 0.33840178 1.0
Ge Ge4 1 0.00346268 0.00346268 0.00692437 1.0
Ge Ge5 1 0.75346268 0.25346268 0.50692537 1.0
