Mg2Sn
传统材料 TRAMP-ID: mp-1094192 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Mg2Sn
MP-ID
mp-1094192
Elements
2
Sites
6
Density
3.8400
g/cm³
Volume
144.71
ų
Cell a
3.3339
Å
Cell b
3.3339
Å
Cell c
15.0336
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 |
|---|---|---|---|
| 11.77 | 7.5168 | 91.0 | (0,0,0,2) |
| 23.67 | 3.7584 | 19.0 | (0,0,0,4) |
| 30.97 | 2.8872 | 24.7 | (1,0,-1,0) |
| 31.55 | 2.8354 | 42.7 | (1,0,-1,1) |
| 33.24 | 2.6952 | 12.6 | (1,0,-1,2) |
| 35.84 | 2.5056 | 22.3 | (0,0,0,6) |
| 35.90 | 2.5017 | 100.0 | (1,0,-1,3) |
| 39.35 | 2.2896 | 7.9 | (1,0,-1,4) |
| 43.45 | 2.0825 | 18.6 | (1,0,-1,5) |
| 48.08 | 1.8924 | 14.6 | (1,0,-1,6) |
| 48.44 | 1.8792 | 3.1 | (0,0,0,8) |
| 53.15 | 1.7232 | 10.2 | (1,0,-1,7) |
| 55.09 | 1.6669 | 19.5 | (2,-1,-1,0) |
| 56.55 | 1.6274 | 11.7 | (2,-1,-1,2) |
| 58.61 | 1.5750 | 2.7 | (1,0,-1,8) |
| 60.79 | 1.5238 | 9.4 | (2,-1,-1,4) |
| 61.70 | 1.5034 | 1.5 | (0,0,0,10) |
| 64.44 | 1.4459 | 18.4 | (1,0,-1,9) |
| 64.56 | 1.4436 | 3.0 | (2,0,-2,0) |
| 64.89 | 1.4370 | 5.9 | (2,0,-2,1) |
| 65.88 | 1.4177 | 1.9 | (2,0,-2,2) |
| 67.49 | 1.3879 | 21.4 | (2,-1,-1,6) |
| 67.52 | 1.3872 | 16.0 | (2,0,-2,3) |
| 69.79 | 1.3476 | 1.6 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
-0.00836
eV/atom
Energy/atom
-2.43186
eV/atom
Energy above Hull
0.1587
eV/atom
Uncorrected Energy
-2.4319
eV/atom
Volume/atom
24.12
ų
c/a Ratio
4.5094
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0827
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000570
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
0.807
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-1094192
Reference Citation
The crystal structure and related material properties of Mg2Sn were obtained from the Materials Project database (MP-ID: mp-1094192, 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 3.33387796
_cell_length_b 3.33387796
_cell_length_c 15.03363800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999929
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Sn
_chemical_formula_sum 'Mg4 Sn2'
_cell_volume 144.70852620
_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 0.33333300 0.66666700 0.91616800 1.0
Mg Mg1 1 0.33333300 0.66666700 0.58383200 1.0
Mg Mg2 1 0.66666700 0.33333300 0.41616800 1.0
Mg Mg3 1 0.66666700 0.33333300 0.08383200 1.0
Sn Sn4 1 0.66666700 0.33333300 0.75000000 1.0
Sn Sn5 1 0.33333300 0.66666700 0.25000000 1.0
