MgSn5
Traditional Materials TRAMP-ID: mp-1094240 · Space group: P-62m (#189)
Basic Information
Formula
MgSn5
MP-ID
mp-1094240
Elements
2
Sites
6
Density
6.6063
g/cm³
Volume
155.30
ų
Cell a
5.6502
Å
Cell b
5.6502
Å
Cell c
5.6172
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 |
|---|---|---|---|
| 15.78 | 5.6172 | 3.5 | (0,0,0,1) |
| 18.13 | 4.8932 | 7.0 | (1,0,-1,0) |
| 24.12 | 3.6896 | 8.7 | (1,0,-1,1) |
| 31.67 | 2.8251 | 24.0 | (2,-1,-1,0) |
| 31.86 | 2.8086 | 29.5 | (0,0,0,2) |
| 35.57 | 2.5239 | 100.0 | (2,-1,-1,1) |
| 36.73 | 2.4466 | 1.7 | (2,0,-2,0) |
| 36.90 | 2.4359 | 2.5 | (1,0,-1,2) |
| 40.20 | 2.2431 | 1.8 | (2,0,-2,1) |
| 45.54 | 1.9918 | 17.9 | (2,-1,-1,2) |
| 49.40 | 1.8448 | 1.5 | (2,0,-2,2) |
| 52.06 | 1.7567 | 2.1 | (3,-1,-2,1) |
| 52.32 | 1.7487 | 1.2 | (1,0,-1,3) |
| 56.41 | 1.6311 | 18.0 | (3,0,-3,0) |
| 59.20 | 1.5607 | 15.8 | (2,-1,-1,3) |
| 59.20 | 1.5607 | 7.9 | (1,1,-2,3) |
| 59.88 | 1.5446 | 1.0 | (3,-1,-2,2) |
| 66.15 | 1.4125 | 3.0 | (4,-2,-2,0) |
| 66.26 | 1.4105 | 22.7 | (3,0,-3,2) |
| 66.59 | 1.4043 | 3.7 | (0,0,0,4) |
| 68.49 | 1.3699 | 15.6 | (4,-2,-2,1) |
| 75.31 | 1.2619 | 4.3 | (4,-2,-2,2) |
| 75.62 | 1.2575 | 4.3 | (2,-1,-1,4) |
| 86.26 | 1.1277 | 9.0 | (4,-2,-2,3) |
Energy Properties
Formation Energy/atom
0.02204
eV/atom
Energy/atom
-3.59101
eV/atom
Energy above Hull
0.0638
eV/atom
Uncorrected Energy
-21.1760
eV/atom
Volume/atom
25.88
ų
c/a Ratio
0.9942
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
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
0.835
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-1094240
Reference Citation
The crystal structure and related material properties of MgSn5 were obtained from the Materials Project database (MP-ID: mp-1094240, 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_MgSn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65017835
_cell_length_b 5.65017835
_cell_length_c 5.61720293
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000367
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSn5
_chemical_formula_sum 'Mg1 Sn5'
_cell_volume 155.30128287
_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 0.50000000 1.0
Sn Sn1 1 0.67000410 1.00000000 0.00000000 1.0
Sn Sn2 1 0.32999590 0.32999590 -0.00000000 1.0
Sn Sn3 1 1.00000000 0.67000410 0.00000000 1.0
Sn Sn4 1 0.66666700 0.33333300 0.50000000 1.0
Sn Sn5 1 0.33333300 0.66666700 0.50000000 1.0
