Basic Information
Formula
Sm2AlGe6
MP-ID
mp-1005753
Elements
3
Sites
18
Density
6.7098
g/cm³
Volume
377.92
ų
Cell a
6.0324
Å
Cell b
6.0324
Å
Cell c
10.6194
Å
α Angle
81.80
°
β Angle
81.80
°
γ Angle
92.16
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
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 |
|---|---|---|---|
| 8.51 | 10.3926 | 12.6 | (0,0,1) |
| 18.23 | 4.8658 | 2.4 | (1,0,-1) |
| 20.44 | 4.3451 | 6.0 | (1,-1,0) |
| 20.93 | 4.2439 | 1.9 | (1,0,2) |
| 21.63 | 4.1090 | 2.8 | (1,1,1) |
| 21.70 | 4.0952 | 2.0 | (1,1,0) |
| 22.17 | 4.0088 | 1.7 | (1,-1,1) |
| 24.35 | 3.6553 | 1.2 | (1,0,-2) |
| 24.76 | 3.5957 | 14.8 | (1,1,2) |
| 24.96 | 3.5681 | 14.0 | (1,1,-1) |
| 25.72 | 3.4642 | 1.6 | (0,0,3) |
| 26.74 | 3.3333 | 23.3 | (1,-1,2) |
| 27.78 | 3.2110 | 1.6 | (1,0,3) |
| 29.98 | 2.9802 | 1.6 | (2,0,0) |
| 30.44 | 2.9363 | 1.2 | (1,1,-2) |
| 31.76 | 2.8176 | 3.2 | (1,0,-3) |
| 32.32 | 2.7702 | 100.0 | (2,0,2) |
| 32.47 | 2.7575 | 95.2 | (2,0,-1) |
| 33.07 | 2.7087 | 42.2 | (1,-1,3) |
| 34.43 | 2.6046 | 1.4 | (2,1,0) |
| 34.52 | 2.5982 | 39.3 | (0,0,4) |
| 34.53 | 2.5979 | 1.9 | (2,-1,-1) |
| 35.57 | 2.5240 | 2.9 | (1,0,4) |
| 36.09 | 2.4887 | 1.0 | (2,-1,2) |
Energy Properties
Formation Energy/atom
-0.43846
eV/atom
Energy/atom
-4.98523
eV/atom
Energy above Hull
0.0134
eV/atom
Uncorrected Energy
-4.9852
eV/atom
Volume/atom
21.00
ų
c/a Ratio
1.7604
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
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
Ge · 0.667
Element Family
PostTransition-Noble
Solute Fraction
0.333
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8487
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0560
J/mol·K
Ω Parameter
4.8033
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.468%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3481
smaller = more stable mixing
VEC
4.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.778
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7725
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1005753
Reference Citation
The crystal structure and related material properties of Sm2AlGe6 were obtained from the Materials Project database (MP-ID: mp-1005753, 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_Sm2AlGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03243043
_cell_length_b 6.03243043
_cell_length_c 10.61940486
_cell_angle_alpha 81.80229892
_cell_angle_beta 81.80229892
_cell_angle_gamma 92.15599959
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2AlGe6
_chemical_formula_sum 'Sm4 Al2 Ge12'
_cell_volume 377.92244889
_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 0.66526300 0.15978700 0.33882600 1.0
Sm Sm1 1 0.84021300 0.33473700 0.66117400 1.0
Sm Sm2 1 0.33473700 0.84021300 0.66117400 1.0
Sm Sm3 1 0.15978700 0.66526300 0.33882600 1.0
Al Al4 1 0.19871600 0.19871600 0.19896400 1.0
Al Al5 1 0.80128400 0.80128400 0.80103600 1.0
Ge Ge6 1 0.50477400 0.93350900 0.11673400 1.0
Ge Ge7 1 0.06649100 0.49522600 0.88326600 1.0
Ge Ge8 1 0.49522600 0.06649100 0.88326600 1.0
Ge Ge9 1 0.93350900 0.50477400 0.11673400 1.0
Ge Ge10 1 0.63614000 0.63614000 0.41174700 1.0
Ge Ge11 1 0.36386000 0.36386000 0.58825300 1.0
Ge Ge12 1 0.85194500 0.85194500 0.55966900 1.0
Ge Ge13 1 0.14805500 0.14805500 0.44033100 1.0
Ge Ge14 1 0.50914500 0.50914500 0.11698100 1.0
Ge Ge15 1 0.49085500 0.49085500 0.88301900 1.0
Ge Ge16 1 0.93009600 0.93009600 0.11666300 1.0
Ge Ge17 1 0.06990400 0.06990400 0.88333700 1.0
