Mg3Sn
传统材料 TRAMP-ID: mp-1016238 · Space group: Pmm2 (#25)
Basic Information
Formula
Mg3Sn
MP-ID
mp-1016238
Elements
2
Sites
4
Density
3.4009
g/cm³
Volume
93.56
ų
Cell a
3.3158
Å
Cell b
5.1860
Å
Cell c
5.4411
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 16.29 | 5.4411 | 48.3 | (0,0,1) |
| 17.10 | 5.1860 | 43.4 | (0,1,0) |
| 23.70 | 3.7540 | 41.2 | (0,1,1) |
| 26.89 | 3.3158 | 15.2 | (1,0,0) |
| 31.60 | 2.8315 | 37.5 | (1,0,1) |
| 32.04 | 2.7936 | 19.7 | (1,1,0) |
| 32.92 | 2.7205 | 16.8 | (0,0,2) |
| 34.59 | 2.5930 | 34.9 | (0,2,0) |
| 36.14 | 2.4852 | 100.0 | (1,1,1) |
| 37.33 | 2.4092 | 45.9 | (0,1,2) |
| 38.46 | 2.3408 | 12.2 | (0,2,1) |
| 43.01 | 2.1032 | 9.1 | (1,0,2) |
| 44.35 | 2.0426 | 8.3 | (1,2,0) |
| 46.60 | 1.9490 | 14.4 | (1,1,2) |
| 47.55 | 1.9123 | 24.5 | (1,2,1) |
| 48.50 | 1.8770 | 11.5 | (0,2,2) |
| 50.31 | 1.8137 | 2.9 | (0,0,3) |
| 52.97 | 1.7287 | 2.5 | (0,3,0) |
| 53.53 | 1.7120 | 4.9 | (0,1,3) |
| 55.42 | 1.6579 | 9.0 | (2,0,0) |
| 55.80 | 1.6475 | 4.4 | (0,3,1) |
| 56.32 | 1.6334 | 8.5 | (1,2,2) |
| 57.96 | 1.5912 | 15.8 | (1,0,3) |
| 58.17 | 1.5859 | 3.9 | (2,0,1) |
Energy Properties
Formation Energy/atom
-0.04739
eV/atom
Energy/atom
-2.27264
eV/atom
Energy above Hull
0.0779
eV/atom
Uncorrected Energy
-2.2726
eV/atom
Volume/atom
23.39
ų
c/a Ratio
1.6410
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0013
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.879
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016238
Reference Citation
The crystal structure and related material properties of Mg3Sn were obtained from the Materials Project database (MP-ID: mp-1016238, 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_Mg3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31580400
_cell_length_b 5.18597400
_cell_length_c 5.44106000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Sn
_chemical_formula_sum 'Mg3 Sn1'
_cell_volume 93.56269035
_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
Mg Mg0 1 0.00000000 0.00000000 0.66699300 1.0
Mg Mg1 1 0.00000000 0.50000000 0.33352000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.83317200 1.0
Sn Sn3 1 0.50000000 0.00000000 0.16631600 1.0
