Mg3Si
传统材料 TRAMP-ID: mp-1016216 · Space group: Pmm2 (#25)
Basic Information
Formula
Mg3Si
MP-ID
mp-1016216
Elements
2
Sites
4
Density
2.0913
g/cm³
Volume
80.20
ų
Cell a
3.1273
Å
Cell b
4.9352
Å
Cell c
5.1963
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
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 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.06 | 5.1963 | 1.0 | (0,0,1) |
| 33.44 | 2.6794 | 24.9 | (1,0,1) |
| 34.52 | 2.5982 | 10.9 | (0,0,2) |
| 36.41 | 2.4676 | 38.6 | (0,2,0) |
| 38.22 | 2.3548 | 100.0 | (1,1,1) |
| 39.18 | 2.2990 | 47.0 | (0,1,2) |
| 50.27 | 1.8151 | 14.9 | (1,2,1) |
| 51.05 | 1.7892 | 6.8 | (0,2,2) |
| 59.08 | 1.5636 | 8.9 | (2,0,0) |
| 61.17 | 1.5152 | 15.8 | (1,0,3) |
| 66.72 | 1.4019 | 18.1 | (1,3,1) |
| 67.38 | 1.3899 | 8.9 | (0,3,2) |
| 70.26 | 1.3397 | 2.5 | (2,0,2) |
| 71.42 | 1.3208 | 9.8 | (2,2,0) |
| 72.80 | 1.2991 | 1.2 | (0,0,4) |
| 73.20 | 1.2929 | 13.7 | (2,1,2) |
| 73.32 | 1.2912 | 18.0 | (1,2,3) |
| 75.71 | 1.2563 | 6.0 | (0,1,4) |
| 77.34 | 1.2338 | 3.9 | (0,4,0) |
| 81.80 | 1.1774 | 3.2 | (2,2,2) |
| 84.23 | 1.1495 | 1.6 | (0,2,4) |
| 86.93 | 1.1207 | 2.9 | (1,4,1) |
| 87.53 | 1.1145 | 1.4 | (0,4,2) |
Energy Properties
Formation Energy/atom
0.12863
eV/atom
Energy/atom
-2.45056
eV/atom
Energy above Hull
0.2101
eV/atom
Uncorrected Energy
-2.4683
eV/atom
Volume/atom
20.05
ų
c/a Ratio
1.6616
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 · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.250
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.791
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016216
Reference Citation
The crystal structure and related material properties of Mg3Si were obtained from the Materials Project database (MP-ID: mp-1016216, 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_Mg3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12725100
_cell_length_b 4.93519200
_cell_length_c 5.19633700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Si
_chemical_formula_sum 'Mg3 Si1'
_cell_volume 80.19810419
_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 0.66777500 1.0
Mg Mg1 1 0.00000000 0.50000000 0.32647600 1.0
Mg Mg2 1 0.50000000 0.50000000 0.84138200 1.0
Si Si3 1 0.50000000 0.00000000 0.16436700 1.0
