Mg9Sn5
Traditional Materials TRAMP-ID: mp-31503 · Space group: R3 (#146)
Basic Information
Formula
Mg9Sn5
MP-ID
mp-31503
Elements
2
Sites
28
Density
4.0324
g/cm³
Volume
669.01
ų
Cell a
8.8138
Å
Cell b
8.8138
Å
Cell c
8.8138
Å
α Angle
96.79
°
β Angle
96.79
°
γ Angle
96.79
°
Space Group
R3
Point Group
3
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 13.43 | 6.5906 | 2.0 | (1,0,-1) |
| 23.38 | 3.8051 | 100.0 | (2,-1,-1) |
| 24.15 | 3.6859 | 44.7 | (2,1,0) |
| 27.06 | 3.2953 | 1.0 | (2,0,-2) |
| 27.87 | 3.2009 | 13.8 | (2,1,1) |
| 30.93 | 2.8910 | 5.1 | (0,0,3) |
| 30.93 | 2.8910 | 5.1 | (3,0,0) |
| 31.06 | 2.8793 | 8.9 | (2,2,0) |
| 33.86 | 2.6475 | 47.9 | (3,1,-1) |
| 33.98 | 2.6385 | 5.6 | (1,0,3) |
| 33.98 | 2.6385 | 11.1 | (3,1,0) |
| 36.06 | 2.4910 | 6.8 | (3,-1,-2) |
| 39.24 | 2.2960 | 4.5 | (2,-1,3) |
| 39.24 | 2.2960 | 9.1 | (3,2,-1) |
| 40.58 | 2.2231 | 8.2 | (2,2,2) |
| 41.09 | 2.1969 | 44.9 | (3,0,-3) |
| 41.56 | 2.1732 | 44.0 | (4,0,-1) |
| 41.65 | 2.1682 | 2.1 | (0,0,4) |
| 41.65 | 2.1682 | 4.2 | (4,0,0) |
| 42.93 | 2.1065 | 8.1 | (3,1,2) |
| 42.93 | 2.1065 | 4.1 | (3,2,1) |
| 43.96 | 2.0596 | 2.3 | (1,-1,4) |
| 43.96 | 2.0596 | 4.5 | (4,1,-1) |
| 47.36 | 1.9195 | 4.2 | (3,3,0) |
Energy Properties
Formation Energy/atom
-0.15585
eV/atom
Energy/atom
-2.63599
eV/atom
Energy above Hull
0.0053
eV/atom
Uncorrected Energy
-11.7249
eV/atom
Volume/atom
23.89
ų
c/a Ratio
1.0000
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
Mg · 0.643
Element Family
N/A
Solute Fraction
0.357
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.895
Family
Mg-based Alloy
Matrix Element
Mg · 0.643
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31503
Reference Citation
The crystal structure and related material properties of Mg9Sn5 were obtained from the Materials Project database (MP-ID: mp-31503, 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_Mg9Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81383343
_cell_length_b 8.81383343
_cell_length_c 8.81383447
_cell_angle_alpha 96.79251029
_cell_angle_beta 96.79251025
_cell_angle_gamma 96.79251258
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg9Sn5
_chemical_formula_sum 'Mg18 Sn10'
_cell_volume 669.01157418
_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 0.74664351 0.34977118 0.65717810 1.0
Mg Mg1 1 0.34977118 0.65717810 0.74664351 1.0
Mg Mg2 1 0.65717810 0.74664351 0.34977118 1.0
Mg Mg3 1 0.25517962 0.66258467 0.34670076 1.0
Mg Mg4 1 0.66258467 0.34670076 0.25517962 1.0
Mg Mg5 1 0.34670076 0.25517962 0.66258467 1.0
Mg Mg6 1 0.60618411 0.97982765 0.67656275 1.0
Mg Mg7 1 0.97982765 0.67656275 0.60618411 1.0
Mg Mg8 1 0.67656275 0.60618411 0.97982765 1.0
Mg Mg9 1 0.40460146 0.03274494 0.33730527 1.0
Mg Mg10 1 0.08114162 0.67567012 0.99495515 1.0
Mg Mg11 1 0.99495515 0.08114162 0.67567012 1.0
Mg Mg12 1 0.67567012 0.99495515 0.08114162 1.0
Mg Mg13 1 0.92958238 0.32103076 0.00720679 1.0
Mg Mg14 1 0.00720679 0.92958238 0.32103076 1.0
Mg Mg15 1 0.32103076 0.00720679 0.92958238 1.0
Mg Mg16 1 0.33730527 0.40460146 0.03274494 1.0
Mg Mg17 1 0.03274494 0.33730527 0.40460146 1.0
Sn Sn18 1 0.14838802 0.14838802 0.14838802 1.0
Sn Sn19 1 0.87893223 0.87893223 0.87893223 1.0
Sn Sn20 1 0.38038905 0.38038905 0.38038905 1.0
Sn Sn21 1 0.64662815 0.64662815 0.64662815 1.0
Sn Sn22 1 0.59225814 0.25219427 0.91726979 1.0
Sn Sn23 1 0.25219427 0.91726979 0.59225814 1.0
Sn Sn24 1 0.91726979 0.59225814 0.25219427 1.0
Sn Sn25 1 0.41560091 0.75315170 0.09132089 1.0
Sn Sn26 1 0.75315170 0.09132089 0.41560091 1.0
Sn Sn27 1 0.09132089 0.41560091 0.75315170 1.0
