Mg2Sn
传统材料 TRAMP-ID: mp-1094197 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg2Sn
MP-ID
mp-1094197
Elements
2
Sites
6
Density
3.8412
g/cm³
Volume
144.66
ų
Cell a
3.3085
Å
Cell b
3.3085
Å
Cell c
15.2604
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
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 |
|---|---|---|---|
| 5.79 | 15.2604 | 88.7 | (0,0,0,1) |
| 11.60 | 7.6302 | 21.2 | (0,0,0,2) |
| 17.43 | 5.0868 | 35.3 | (0,0,0,3) |
| 23.32 | 3.8151 | 4.6 | (0,0,0,4) |
| 29.26 | 3.0521 | 2.7 | (0,0,0,5) |
| 31.22 | 2.8653 | 14.0 | (1,-1,0,0) |
| 31.22 | 2.8653 | 28.1 | (1,0,-1,0) |
| 31.78 | 2.8161 | 4.3 | (1,-1,0,1) |
| 31.78 | 2.8161 | 8.5 | (1,0,-1,1) |
| 33.41 | 2.6824 | 3.8 | (1,-1,0,2) |
| 33.41 | 2.6824 | 7.5 | (1,0,-1,2) |
| 35.29 | 2.5434 | 21.2 | (0,0,0,6) |
| 35.97 | 2.4965 | 100.0 | (1,0,-1,3) |
| 39.33 | 2.2911 | 2.4 | (1,-1,0,4) |
| 39.33 | 2.2911 | 4.8 | (1,0,-1,4) |
| 41.42 | 2.1801 | 1.0 | (0,0,0,7) |
| 43.31 | 2.0890 | 5.6 | (1,0,-1,5) |
| 47.82 | 1.9021 | 8.8 | (1,-1,0,6) |
| 47.82 | 1.9021 | 17.6 | (1,0,-1,6) |
| 52.76 | 1.7350 | 3.3 | (1,0,-1,7) |
| 54.09 | 1.6956 | 2.0 | (0,0,0,9) |
| 55.55 | 1.6543 | 11.6 | (2,-1,-1,0) |
| 55.55 | 1.6543 | 5.8 | (1,1,-2,0) |
| 55.91 | 1.6446 | 1.8 | (2,-1,-1,1) |
Energy Properties
Formation Energy/atom
-0.00313
eV/atom
Energy/atom
-2.42663
eV/atom
Energy above Hull
0.1640
eV/atom
Uncorrected Energy
-2.4266
eV/atom
Volume/atom
24.11
ų
c/a Ratio
4.6125
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
Mg · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.803
Family
Mg-based Alloy
Matrix Element
Mg · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094197
Reference Citation
The crystal structure and related material properties of Mg2Sn were obtained from the Materials Project database (MP-ID: mp-1094197, 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_Mg2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30850889
_cell_length_b 3.30850889
_cell_length_c 15.26043400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001772
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Sn
_chemical_formula_sum 'Mg4 Sn2'
_cell_volume 144.66452653
_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
Mg Mg0 1 0.66666700 0.33333300 0.00000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.83394800 1.0
Mg Mg2 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg3 1 0.00000000 0.00000000 0.16605200 1.0
Sn Sn4 1 0.66666700 0.33333300 0.66671000 1.0
Sn Sn5 1 0.66666700 0.33333300 0.33329000 1.0
