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Mg3Sn

传统材料 TRA

MP-ID: mp-643067 · Space group: P6_3/m (#176)

Materials Project API

Basic Information

Formula
Mg3Sn
MP-ID
mp-643067
Elements
2
Sites
24
Density
3.4815
g/cm³
Volume
548.39
ų
Cell a
10.9618
Å
Cell b
10.9626
Å
Cell c
5.2695
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/m
Point Group
6/m
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)
2θd (Å)Ihkl
16.17 5.4813 32.9 (1,-2,1,0)
16.17 5.4809 32.9 (1,1,-2,0)
16.17 5.4809 32.9 (2,-1,-1,0)
23.42 3.7989 43.2 (1,-2,1,1)
23.42 3.7987 44.8 (1,1,-2,-1)
23.42 3.7987 44.8 (2,-1,-1,1)
23.42 3.7986 44.8 (1,-2,1,-1)
23.42 3.7986 43.2 (2,-1,-1,-1)
23.42 3.7985 43.2 (1,1,-2,1)
28.20 3.1646 37.1 (0,3,-3,0)
28.20 3.1646 37.1 (3,-3,0,0)
28.20 3.1643 37.1 (3,0,-3,0)
32.67 2.7407 27.8 (2,-4,2,0)
32.68 2.7405 27.9 (2,2,-4,0)
32.68 2.7405 27.8 (4,-2,-2,0)
34.03 2.6348 100.0 (0,0,0,2)
36.97 2.4315 60.5 (2,-4,2,1)
36.97 2.4314 59.0 (2,-4,2,-1)
36.97 2.4314 59.0 (2,2,-4,-1)
36.97 2.4313 59.0 (4,-2,-2,1)
36.97 2.4313 60.5 (4,-2,-2,-1)
36.97 2.4313 60.4 (2,2,-4,1)
37.89 2.3747 4.7 (1,-2,1,2)
37.89 2.3747 3.8 (1,1,-2,-2)
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Energy Properties

Formation Energy/atom
-0.08915
eV/atom
Energy/atom
-2.31440
eV/atom
Energy above Hull
0.0362
eV/atom
Uncorrected Energy
-2.3144
eV/atom
Volume/atom
22.85
ų
c/a Ratio
0.4807

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0026
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.907
Family
Mg-based Alloy
Matrix Element
Mg · 0.750

Related Tasks

Related computation task IDs (1)
aaaegcdk

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-643067
Reference Citation

The crystal structure and related material properties of Mg3Sn were obtained from the Materials Project database (MP-ID: mp-643067, 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
Raw CIF Data 
# generated using pymatgen
data_Mg3Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.96180001
_cell_length_b   10.96262894
_cell_length_c   5.26949300
_cell_angle_alpha   90.00429462
_cell_angle_beta   89.99868585
_cell_angle_gamma   120.00222294
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Sn
_chemical_formula_sum   'Mg18 Sn6'
_cell_volume   548.38595447
_cell_formula_units_Z   6
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  0.50155700  0.82972800  0.25101100  1.0
  Mg  Mg1  1  0.32815600  0.49837500  0.25106800  1.0
  Mg  Mg2  1  0.17024500  0.67182300  0.25104000  1.0
  Mg  Mg3  1  0.49844400  0.17026400  0.74898800  1.0
  Mg  Mg4  1  0.67183500  0.50162400  0.74896600  1.0
  Mg  Mg5  1  0.82976000  0.32819000  0.74896100  1.0
  Mg  Mg6  1  0.16824400  0.16303900  0.25102500  1.0
  Mg  Mg7  1  0.99478000  0.83170300  0.25100500  1.0
  Mg  Mg8  1  0.83692000  0.00517800  0.25100200  1.0
  Mg  Mg9  1  0.83174300  0.83695000  0.74898200  1.0
  Mg  Mg10  1  0.00521900  0.16831100  0.74898200  1.0
  Mg  Mg11  1  0.16308500  0.99482200  0.74898700  1.0
  Mg  Mg12  1  0.83492400  0.49632600  0.25087500  1.0
  Mg  Mg13  1  0.66141000  0.16502900  0.25086200  1.0
  Mg  Mg14  1  0.50366200  0.33856300  0.25092900  1.0
  Mg  Mg15  1  0.16506100  0.50366500  0.74910600  1.0
  Mg  Mg16  1  0.33859600  0.83496500  0.74911100  1.0
  Mg  Mg17  1  0.49634100  0.66142400  0.74905700  1.0
  Sn  Sn18  1  0.66673700  0.66680300  0.25202600  1.0
  Sn  Sn19  1  0.00008700  0.33324500  0.25216800  1.0
  Sn  Sn20  1  0.33311800  0.99988900  0.25220500  1.0
  Sn  Sn21  1  0.33325400  0.33319100  0.74801000  1.0
  Sn  Sn22  1  0.99993800  0.66678000  0.74787900  1.0
  Sn  Sn23  1  0.66688400  0.00011200  0.74775400  1.0
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