Mg5Sn
传统材料 TRAMP-ID: mp-1094227 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg5Sn
MP-ID
mp-1094227
Elements
2
Sites
6
Density
2.8180
g/cm³
Volume
141.56
ų
Cell a
3.2486
Å
Cell b
3.2486
Å
Cell c
15.4886
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 |
|---|---|---|---|
| 5.71 | 15.4886 | 100.0 | (0,0,0,1) |
| 11.43 | 7.7443 | 24.6 | (0,0,0,2) |
| 17.18 | 5.1629 | 9.8 | (0,0,0,3) |
| 22.97 | 3.8721 | 4.7 | (0,0,0,4) |
| 28.82 | 3.0977 | 2.8 | (0,0,0,5) |
| 31.81 | 2.8134 | 17.0 | (1,0,-1,0) |
| 32.34 | 2.7681 | 13.0 | (1,0,-1,1) |
| 33.90 | 2.6443 | 7.7 | (1,0,-1,2) |
| 33.90 | 2.6443 | 3.8 | (1,-1,0,2) |
| 34.75 | 2.5814 | 12.4 | (0,0,0,6) |
| 36.37 | 2.4704 | 34.6 | (1,0,-1,3) |
| 36.37 | 2.4704 | 17.3 | (1,-1,0,3) |
| 39.60 | 2.2761 | 7.9 | (1,0,-1,4) |
| 40.78 | 2.2127 | 1.3 | (0,0,0,7) |
| 43.45 | 2.0827 | 4.2 | (1,0,-1,5) |
| 43.45 | 2.0827 | 2.1 | (1,-1,0,5) |
| 47.82 | 1.9021 | 11.0 | (1,0,-1,6) |
| 52.62 | 1.7392 | 3.3 | (1,0,-1,7) |
| 56.67 | 1.6243 | 9.0 | (2,-1,-1,0) |
| 57.01 | 1.6155 | 1.9 | (2,-1,-1,1) |
| 57.81 | 1.5949 | 2.6 | (1,0,-1,8) |
| 58.02 | 1.5897 | 1.8 | (2,-1,-1,2) |
| 59.68 | 1.5494 | 1.6 | (2,-1,-1,3) |
| 61.95 | 1.4979 | 1.4 | (2,-1,-1,4) |
Energy Properties
Formation Energy/atom
0.02786
eV/atom
Energy/atom
-1.99913
eV/atom
Energy above Hull
0.1114
eV/atom
Uncorrected Energy
-1.9991
eV/atom
Volume/atom
23.59
ų
c/a Ratio
4.7677
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0010
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.848
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-1094227
Reference Citation
The crystal structure and related material properties of Mg5Sn were obtained from the Materials Project database (MP-ID: mp-1094227, 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 3.24862767
_cell_length_b 3.24862767
_cell_length_c 15.48856100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999338
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Sn
_chemical_formula_sum 'Mg5 Sn1'
_cell_volume 141.56034442
_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 0.16413000 1.0
Mg Mg1 1 0.66666700 0.33333300 0.33390800 1.0
Mg Mg2 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg3 1 0.66666700 0.33333300 0.66609200 1.0
Mg Mg4 1 0.00000000 0.00000000 0.83587000 1.0
Sn Sn5 1 0.66666700 0.33333300 0.00000000 1.0
