MgSn5
Traditional Materials TRAMP-ID: mp-1094245 · Space group: P-6m2 (#187)
Basic Information
Formula
MgSn5
MP-ID
mp-1094245
Elements
2
Sites
6
Density
6.3632
g/cm³
Volume
161.23
ų
Cell a
3.3202
Å
Cell b
3.3202
Å
Cell c
16.8891
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 |
|---|---|---|---|
| 5.23 | 16.8891 | 33.2 | (0,0,0,1) |
| 10.48 | 8.4445 | 7.3 | (0,0,0,2) |
| 15.74 | 5.6297 | 4.7 | (0,0,0,3) |
| 21.04 | 4.2223 | 5.0 | (0,0,0,4) |
| 26.39 | 3.3778 | 6.2 | (0,0,0,5) |
| 31.10 | 2.8754 | 36.8 | (1,0,-1,0) |
| 31.56 | 2.8346 | 6.5 | (1,0,-1,1) |
| 31.79 | 2.8149 | 40.6 | (0,0,0,6) |
| 32.91 | 2.7219 | 8.6 | (1,0,-1,2) |
| 35.04 | 2.5607 | 50.0 | (1,-1,0,3) |
| 35.04 | 2.5607 | 100.0 | (1,0,-1,3) |
| 37.86 | 2.3766 | 2.0 | (1,0,-1,4) |
| 41.23 | 2.1895 | 3.3 | (1,0,-1,5) |
| 45.07 | 2.0115 | 24.9 | (1,0,-1,6) |
| 49.30 | 1.8483 | 3.3 | (1,0,-1,7) |
| 53.88 | 1.7017 | 7.1 | (1,0,-1,8) |
| 55.34 | 1.6601 | 18.7 | (2,-1,-1,0) |
| 55.34 | 1.6601 | 9.3 | (1,1,-2,0) |
| 58.76 | 1.5715 | 10.2 | (1,-1,0,9) |
| 58.76 | 1.5715 | 20.3 | (1,0,-1,9) |
| 59.87 | 1.5450 | 1.3 | (2,-1,-1,4) |
| 60.28 | 1.5354 | 1.7 | (0,0,0,11) |
| 62.32 | 1.4899 | 3.7 | (2,-1,-1,5) |
| 64.85 | 1.4377 | 1.6 | (2,-2,0,0) |
Energy Properties
Formation Energy/atom
0.05274
eV/atom
Energy/atom
-3.56031
eV/atom
Energy above Hull
0.0945
eV/atom
Uncorrected Energy
-3.5603
eV/atom
Volume/atom
26.87
ų
c/a Ratio
5.0868
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0009
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
Sn · 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
0.814
Family
Binary Alloy
Matrix Element
Sn · 0.833
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094245
Reference Citation
The crystal structure and related material properties of MgSn5 were obtained from the Materials Project database (MP-ID: mp-1094245, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_MgSn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32017038
_cell_length_b 3.32017038
_cell_length_c 16.88908400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000751
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSn5
_chemical_formula_sum 'Mg1 Sn5'
_cell_volume 161.23429959
_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 0.00000000 1.0
Sn Sn1 1 0.66666700 0.33333300 0.84388500 1.0
Sn Sn2 1 0.00000000 0.00000000 0.66969100 1.0
Sn Sn3 1 0.66666700 0.33333300 0.50000000 1.0
Sn Sn4 1 0.00000000 0.00000000 0.33030900 1.0
Sn Sn5 1 0.66666700 0.33333300 0.15611500 1.0
