Mg2Si3
Traditional Materials TRAMP-ID: mp-1073224 · Space group: C2/m (#12)
Basic Information
Formula
Mg2Si3
MP-ID
mp-1073224
Elements
2
Sites
20
Density
2.4039
g/cm³
Volume
367.13
ų
Cell a
5.5356
Å
Cell b
5.5356
Å
Cell c
17.3402
Å
α Angle
87.07
°
β Angle
87.07
°
γ Angle
43.79
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 5.10 | 17.3139 | 1.8 | (0,0,1) |
| 10.22 | 8.6570 | 3.5 | (0,0,2) |
| 15.35 | 5.7713 | 1.3 | (0,0,3) |
| 17.29 | 5.1286 | 1.4 | (1,1,0) |
| 17.76 | 4.9928 | 2.2 | (1,1,1) |
| 18.31 | 4.8454 | 1.2 | (1,1,-1) |
| 19.63 | 4.5229 | 19.7 | (1,1,2) |
| 20.52 | 4.3285 | 4.7 | (0,0,4) |
| 20.61 | 4.3097 | 1.2 | (1,1,-2) |
| 22.55 | 3.9429 | 2.8 | (1,1,3) |
| 23.90 | 3.7232 | 19.0 | (1,0,-1) |
| 25.23 | 3.5292 | 1.2 | (1,0,2) |
| 25.73 | 3.4628 | 1.3 | (0,0,5) |
| 26.20 | 3.4013 | 4.0 | (1,1,4) |
| 27.69 | 3.2217 | 7.9 | (1,0,3) |
| 27.69 | 3.2216 | 1.0 | (1,1,-4) |
| 28.23 | 3.1613 | 4.6 | (1,0,-3) |
| 30.99 | 2.8857 | 44.4 | (0,0,6) |
| 31.51 | 2.8394 | 8.3 | (1,0,-4) |
| 34.05 | 2.6332 | 37.6 | (2,1,0) |
| 34.23 | 2.6198 | 80.1 | (2,1,1) |
| 34.56 | 2.5952 | 100.0 | (1,0,5) |
| 34.67 | 2.5870 | 3.6 | (2,1,-1) |
| 34.82 | 2.5762 | 3.3 | (1,1,6) |
Energy Properties
Formation Energy/atom
0.14552
eV/atom
Energy/atom
-3.76186
eV/atom
Energy above Hull
0.2107
eV/atom
Uncorrected Energy
-3.8045
eV/atom
Volume/atom
18.36
ų
c/a Ratio
3.1325
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0379
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000100
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.600
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.526
Family
Binary Alloy
Matrix Element
Si · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1073224
Reference Citation
The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073224, 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_Mg2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53560967
_cell_length_b 5.53560967
_cell_length_c 17.34016893
_cell_angle_alpha 87.07417081
_cell_angle_beta 87.07417081
_cell_angle_gamma 43.78664116
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Si3
_chemical_formula_sum 'Mg8 Si12'
_cell_volume 367.12710364
_cell_formula_units_Z 4
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 0.13896300 0.13896300 0.97698300 1.0
Mg Mg1 1 0.34581900 0.34581900 0.53952800 1.0
Mg Mg2 1 0.97301200 0.97301200 0.81195500 1.0
Mg Mg3 1 0.61087900 0.61087900 0.67344700 1.0
Mg Mg4 1 0.65418100 0.65418100 0.46047200 1.0
Mg Mg5 1 0.86103700 0.86103700 0.02301700 1.0
Mg Mg6 1 0.38912100 0.38912100 0.32655300 1.0
Mg Mg7 1 0.02698800 0.02698800 0.18804500 1.0
Si Si8 1 0.27732000 0.27732000 0.83515300 1.0
Si Si9 1 0.91095100 0.91095100 0.66127600 1.0
Si Si10 1 0.65046900 0.65046900 0.84088700 1.0
Si Si11 1 0.30028600 0.30028600 0.69708700 1.0
Si Si12 1 0.92757600 0.92757600 0.44485000 1.0
Si Si13 1 0.54561700 0.54561700 0.07369100 1.0
Si Si14 1 0.69971400 0.69971400 0.30291300 1.0
Si Si15 1 0.72268000 0.72268000 0.16484700 1.0
Si Si16 1 0.08904900 0.08904900 0.33872400 1.0
Si Si17 1 0.34953100 0.34953100 0.15911300 1.0
Si Si18 1 0.45438300 0.45438300 0.92630900 1.0
Si Si19 1 0.07242400 0.07242400 0.55515000 1.0
