Mg5Sn
Traditional Materials TRAMP-ID: mp-1094189 · Space group: P-62m (#189)
Basic Information
Formula
Mg5Sn
MP-ID
mp-1094189
Elements
2
Sites
6
Density
2.9264
g/cm³
Volume
136.32
ų
Cell a
5.5940
Å
Cell b
5.5940
Å
Cell c
5.0301
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
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 |
|---|---|---|---|
| 17.63 | 5.0301 | 18.4 | (0,0,0,1) |
| 18.31 | 4.8445 | 50.2 | (1,0,-1,0) |
| 25.53 | 3.4894 | 47.2 | (1,0,-1,1) |
| 32.00 | 2.7970 | 33.2 | (2,-1,-1,0) |
| 35.70 | 2.5151 | 23.0 | (0,0,0,2) |
| 36.77 | 2.4445 | 100.0 | (2,-1,-1,1) |
| 37.12 | 2.4223 | 9.3 | (2,0,-2,0) |
| 40.41 | 2.2322 | 14.5 | (1,0,-1,2) |
| 41.37 | 2.1824 | 13.5 | (2,0,-2,1) |
| 48.69 | 1.8702 | 20.7 | (2,-1,-1,2) |
| 49.80 | 1.8311 | 8.2 | (3,-1,-2,0) |
| 52.45 | 1.7447 | 2.4 | (2,-2,0,2) |
| 52.45 | 1.7447 | 4.8 | (2,0,-2,2) |
| 53.24 | 1.7206 | 13.5 | (3,-1,-2,1) |
| 54.75 | 1.6767 | 1.0 | (0,0,0,3) |
| 57.03 | 1.6148 | 17.6 | (3,0,-3,0) |
| 58.23 | 1.5845 | 5.3 | (1,0,-1,3) |
| 60.18 | 1.5376 | 1.6 | (3,-3,0,1) |
| 60.18 | 1.5376 | 3.2 | (3,0,-3,1) |
| 62.77 | 1.4803 | 5.7 | (3,-1,-2,2) |
| 62.77 | 1.4803 | 2.8 | (2,1,-3,2) |
| 64.83 | 1.4381 | 18.8 | (2,-1,-1,3) |
| 66.91 | 1.3985 | 2.7 | (4,-2,-2,0) |
| 66.91 | 1.3985 | 1.3 | (2,2,-4,0) |
Energy Properties
Formation Energy/atom
-0.01506
eV/atom
Energy/atom
-2.04205
eV/atom
Energy above Hull
0.0685
eV/atom
Uncorrected Energy
-7.6308
eV/atom
Volume/atom
22.72
ų
c/a Ratio
0.8992
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.877
Family
Mg-based Alloy
Matrix Element
Mg · 0.833
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094189
Reference Citation
The crystal structure and related material properties of Mg5Sn were obtained from the Materials Project database (MP-ID: mp-1094189, 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_Mg5Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59396672
_cell_length_b 5.59396672
_cell_length_c 5.03009021
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000590
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Sn
_chemical_formula_sum 'Mg5 Sn1'
_cell_volume 136.31578098
_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 0.33453356 -0.00000000 1.0
Mg Mg1 1 0.66546644 0.66546644 0.00000000 1.0
Mg Mg2 1 0.33453356 0.00000000 0.00000000 1.0
Mg Mg3 1 0.66666700 0.33333300 0.50000000 1.0
Mg Mg4 1 0.33333300 0.66666700 0.50000000 1.0
Sn Sn5 1 -0.00000000 0.00000000 0.50000000 1.0
