MgSn3
Traditional Materials TRAMP-ID: mp-978257 · Space group: P6_3/mmc (#194)
Basic Information
Formula
MgSn3
MP-ID
mp-978257
Elements
2
Sites
8
Density
6.1906
g/cm³
Volume
204.09
ų
Cell a
6.4959
Å
Cell b
6.4959
Å
Cell c
5.5849
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 |
|---|---|---|---|
| 15.75 | 5.6256 | 5.9 | (1,0,-1,0) |
| 22.43 | 3.9634 | 20.1 | (1,0,-1,1) |
| 27.46 | 3.2480 | 2.6 | (1,-2,1,0) |
| 27.46 | 3.2480 | 5.2 | (2,-1,-1,0) |
| 31.81 | 2.8128 | 22.6 | (2,0,-2,0) |
| 32.05 | 2.7925 | 29.6 | (0,0,0,2) |
| 35.74 | 2.5122 | 100.0 | (2,0,-2,1) |
| 35.90 | 2.5013 | 1.7 | (1,0,-1,2) |
| 42.52 | 2.1263 | 1.1 | (3,-1,-2,0) |
| 42.70 | 2.1175 | 5.0 | (2,-1,-1,2) |
| 45.65 | 1.9871 | 1.9 | (2,-3,1,1) |
| 45.65 | 1.9871 | 3.7 | (3,-1,-2,1) |
| 45.79 | 1.9817 | 16.8 | (2,0,-2,2) |
| 48.55 | 1.8752 | 1.2 | (3,-3,0,0) |
| 51.72 | 1.7674 | 2.3 | (1,0,-1,3) |
| 54.22 | 1.6917 | 1.1 | (3,-2,-1,2) |
| 56.68 | 1.6240 | 6.0 | (2,-4,2,0) |
| 56.68 | 1.6240 | 12.1 | (4,-2,-2,0) |
| 59.37 | 1.5568 | 2.0 | (3,0,-3,2) |
| 59.55 | 1.5524 | 23.5 | (2,0,-2,3) |
| 61.73 | 1.5027 | 1.9 | (4,-1,-3,1) |
| 66.48 | 1.4064 | 1.9 | (4,-4,0,0) |
| 66.62 | 1.4038 | 7.6 | (2,-4,2,2) |
| 66.62 | 1.4038 | 15.1 | (4,-2,-2,2) |
Energy Properties
Formation Energy/atom
-0.00753
eV/atom
Energy/atom
-3.42233
eV/atom
Energy above Hull
0.0551
eV/atom
Uncorrected Energy
-19.5059
eV/atom
Volume/atom
25.51
ų
c/a Ratio
0.8598
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 · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.850
Family
Binary Alloy
Matrix Element
Sn · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-978257
Reference Citation
The crystal structure and related material properties of MgSn3 were obtained from the Materials Project database (MP-ID: mp-978257, 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_MgSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49590973
_cell_length_b 6.49591071
_cell_length_c 5.58490311
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000533
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSn3
_chemical_formula_sum 'Mg2 Sn6'
_cell_volume 204.09213996
_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 0.66666800 0.33333300 0.25000000 1.0
Mg Mg1 1 0.33333300 0.66666700 0.74999900 1.0
Sn Sn2 1 0.16811843 0.33623685 0.25000000 1.0
Sn Sn3 1 0.66376315 0.83188057 0.25000000 1.0
Sn Sn4 1 0.16811743 0.83188057 0.25000000 1.0
Sn Sn5 1 0.83188057 0.16811843 0.74999900 1.0
Sn Sn6 1 0.33623685 0.16811843 0.74999900 1.0
Sn Sn7 1 0.83188157 0.66376215 0.74999900 1.0
