SnGe3
Traditional Materials TRAMP-ID: mp-979254 · Space group: I4/mmm (#139)
Basic Information
Formula
SnGe3
MP-ID
mp-979254
Elements
2
Sites
4
Density
6.5964
g/cm³
Volume
84.74
ų
Cell a
5.4150
Å
Cell b
5.4150
Å
Cell c
5.4150
Å
α Angle
132.47
°
β Angle
132.47
°
γ Angle
69.48
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.95 | 4.4497 | 1.7 | (1,1,-1) |
| 22.69 | 3.9183 | 5.1 | (1,0,-1) |
| 28.93 | 3.0858 | 1.4 | (1,-1,0) |
| 35.40 | 2.5357 | 100.0 | (2,0,-1) |
| 36.63 | 2.4533 | 1.6 | (2,1,-2) |
| 40.55 | 2.2248 | 17.2 | (2,2,-2) |
| 41.38 | 2.1820 | 32.4 | (1,-1,1) |
| 47.71 | 1.9063 | 1.6 | (2,-1,-1) |
| 56.44 | 1.6304 | 1.0 | (3,0,-2) |
| 59.32 | 1.5578 | 22.3 | (3,1,-3) |
| 59.95 | 1.5429 | 10.8 | (2,-2,0) |
| 70.44 | 1.3368 | 13.4 | (3,3,-4) |
| 71.59 | 1.3181 | 25.6 | (3,-1,-2) |
| 74.90 | 1.2679 | 11.3 | (4,0,-2) |
| 87.74 | 1.1124 | 1.9 | (4,4,-4) |
| 89.92 | 1.0910 | 3.7 | (2,-2,2) |
Energy Properties
Formation Energy/atom
0.29226
eV/atom
Energy/atom
-16.29827
eV/atom
Energy above Hull
0.2923
eV/atom
Uncorrected Energy
-4.1774
eV/atom
Volume/atom
21.19
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0008
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ge · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.527
Family
Binary Alloy
Matrix Element
Ge · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-979254
Reference Citation
The crystal structure and related material properties of SnGe3 were obtained from the Materials Project database (MP-ID: mp-979254, 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_SnGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41495682
_cell_length_b 5.41495682
_cell_length_c 5.41495682
_cell_angle_alpha 132.47350158
_cell_angle_beta 132.47350158
_cell_angle_gamma 69.48220289
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnGe3
_chemical_formula_sum 'Sn1 Ge3'
_cell_volume 84.74172551
_cell_formula_units_Z 1
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
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge1 1 0.75000000 0.25000000 0.50000000 1.0
Ge Ge2 1 0.25000000 0.75000000 0.50000000 1.0
Ge Ge3 1 0.50000000 0.50000000 0.00000000 1.0
