MgSi2
Traditional Materials TRAMP-ID: mp-1100464 · Space group: P-1 (#2)
Basic Information
Formula
MgSi2
MP-ID
mp-1100464
Elements
2
Sites
6
Density
2.5892
g/cm³
Volume
103.22
ų
Cell a
4.4636
Å
Cell b
5.0750
Å
Cell c
5.5516
Å
α Angle
69.83
°
β Angle
66.90
°
γ Angle
66.22
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 17.81 | 4.9795 | 12.2 | (0,0,1) |
| 19.60 | 4.5287 | 9.3 | (0,1,0) |
| 24.48 | 3.6364 | 4.3 | (1,0,1) |
| 25.07 | 3.5514 | 6.3 | (1,1,0) |
| 29.45 | 3.0325 | 5.2 | (0,1,-1) |
| 33.07 | 2.7084 | 25.2 | (1,0,-1) |
| 33.60 | 2.6669 | 22.7 | (1,1,2) |
| 34.69 | 2.5861 | 3.7 | (1,-1,0) |
| 36.05 | 2.4913 | 4.8 | (1,2,1) |
| 36.07 | 2.4898 | 68.9 | (0,0,2) |
| 36.64 | 2.4525 | 7.5 | (1,0,2) |
| 37.02 | 2.4281 | 9.4 | (1,1,-1) |
| 37.15 | 2.4199 | 37.1 | (0,1,2) |
| 38.09 | 2.3626 | 100.0 | (1,-1,1) |
| 39.32 | 2.2914 | 88.5 | (1,2,0) |
| 39.81 | 2.2643 | 1.5 | (0,2,0) |
| 39.92 | 2.2584 | 28.4 | (0,2,1) |
| 40.39 | 2.2330 | 46.0 | (1,-1,-1) |
| 40.45 | 2.2300 | 98.9 | (2,1,1) |
| 41.63 | 2.1695 | 44.8 | (1,2,2) |
| 44.49 | 2.0366 | 1.4 | (2,1,0) |
| 44.59 | 2.0319 | 1.2 | (2,0,1) |
| 45.29 | 2.0025 | 6.4 | (0,1,-2) |
| 47.94 | 1.8975 | 3.5 | (0,2,2) |
Energy Properties
Formation Energy/atom
0.20710
eV/atom
Energy/atom
-3.95327
eV/atom
Energy above Hull
0.2614
eV/atom
Uncorrected Energy
-4.0006
eV/atom
Volume/atom
17.20
ų
c/a Ratio
1.2437
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
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
Si · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.528
Family
Binary Alloy
Matrix Element
Si · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1100464
Reference Citation
The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1100464, 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_MgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46363900
_cell_length_b 5.07496205
_cell_length_c 5.55161833
_cell_angle_alpha 69.83486572
_cell_angle_beta 66.90020115
_cell_angle_gamma 66.22108681
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSi2
_chemical_formula_sum 'Mg2 Si4'
_cell_volume 103.22462746
_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 0.30725700 0.09369100 0.29105600 1.0
Mg Mg1 1 0.69274300 0.90630900 0.70894400 1.0
Si Si2 1 0.93765500 0.25683400 0.85363400 1.0
Si Si3 1 0.62621700 0.49151700 0.25956200 1.0
Si Si4 1 0.06234500 0.74316600 0.14636600 1.0
Si Si5 1 0.37378300 0.50848300 0.74043800 1.0
