MgSi
Traditional Materials TRAMP-ID: mp-1100454 · Space group: P-1 (#2)
Basic Information
Formula
MgSi
MP-ID
mp-1100454
Elements
2
Sites
24
Density
2.3493
g/cm³
Volume
444.38
ų
Cell a
5.4722
Å
Cell b
5.9283
Å
Cell c
13.8650
Å
α Angle
82.71
°
β Angle
85.00
°
γ Angle
88.32
°
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 |
|---|---|---|---|
| 6.45 | 13.7040 | 10.1 | (0,0,1) |
| 12.92 | 6.8520 | 6.9 | (0,0,2) |
| 15.07 | 5.8793 | 1.0 | (0,1,0) |
| 17.14 | 5.1740 | 1.1 | (0,1,-1) |
| 18.01 | 4.9242 | 6.9 | (1,0,-1) |
| 19.43 | 4.5680 | 19.2 | (0,0,3) |
| 19.94 | 4.4520 | 8.4 | (1,0,2) |
| 23.88 | 3.7260 | 2.0 | (1,1,2) |
| 24.35 | 3.6558 | 1.6 | (1,0,3) |
| 26.25 | 3.3955 | 1.5 | (1,-1,2) |
| 27.24 | 3.2739 | 1.0 | (1,1,3) |
| 29.51 | 3.0272 | 2.6 | (1,-1,-3) |
| 30.29 | 2.9509 | 13.7 | (0,2,1) |
| 30.41 | 2.9397 | 14.5 | (0,2,0) |
| 31.58 | 2.8328 | 20.3 | (0,2,2) |
| 31.69 | 2.8236 | 3.8 | (1,1,-3) |
| 31.92 | 2.8034 | 11.0 | (0,2,-1) |
| 32.01 | 2.7964 | 4.2 | (1,0,-4) |
| 32.97 | 2.7170 | 7.8 | (2,0,1) |
| 34.08 | 2.6308 | 100.0 | (2,0,-1) |
| 34.15 | 2.6258 | 8.4 | (0,2,3) |
| 34.21 | 2.6211 | 9.8 | (1,-1,-4) |
| 34.38 | 2.6088 | 53.8 | (2,0,2) |
| 34.39 | 2.6075 | 7.2 | (1,2,0) |
Energy Properties
Formation Energy/atom
0.09989
eV/atom
Energy/atom
-3.42801
eV/atom
Energy above Hull
0.1813
eV/atom
Uncorrected Energy
-3.4635
eV/atom
Volume/atom
18.52
ų
c/a Ratio
2.5337
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0041
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.713
Family
Mg-based Alloy
Matrix Element
Mg · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1100454
Reference Citation
The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1100454, 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_MgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47217900
_cell_length_b 5.92829261
_cell_length_c 13.86498459
_cell_angle_alpha 82.70734411
_cell_angle_beta 84.99790528
_cell_angle_gamma 88.32284955
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSi
_chemical_formula_sum 'Mg12 Si12'
_cell_volume 444.37647884
_cell_formula_units_Z 12
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 0.74355800 0.49043600 0.72867500 1.0
Mg Mg1 1 0.69269800 0.56999600 0.40676400 1.0
Mg Mg2 1 0.48791100 0.72614500 0.06636400 1.0
Mg Mg3 1 0.88827000 0.98817200 0.73276800 1.0
Mg Mg4 1 0.64716900 0.06999700 0.40409700 1.0
Mg Mg5 1 0.97837800 0.22310400 0.06575700 1.0
Mg Mg6 1 0.35283100 0.93000300 0.59590300 1.0
Mg Mg7 1 0.25644200 0.50956400 0.27132500 1.0
Mg Mg8 1 0.51208900 0.27385500 0.93363600 1.0
Mg Mg9 1 0.30730200 0.43000400 0.59323600 1.0
Mg Mg10 1 0.11173000 0.01182800 0.26723200 1.0
Mg Mg11 1 0.02162200 0.77689600 0.93424300 1.0
Si Si12 1 0.25511000 0.61097100 0.77048000 1.0
Si Si13 1 0.17553100 0.75436400 0.43801000 1.0
Si Si14 1 0.97858300 0.71688900 0.12921700 1.0
Si Si15 1 0.36124400 0.12687600 0.76715300 1.0
Si Si16 1 0.16231000 0.20824800 0.43614400 1.0
Si Si17 1 0.46157600 0.21508200 0.13064400 1.0
Si Si18 1 0.82446900 0.24563600 0.56199000 1.0
Si Si19 1 0.63875600 0.87312400 0.23284700 1.0
Si Si20 1 0.02141700 0.28311100 0.87078300 1.0
Si Si21 1 0.83769000 0.79175200 0.56385600 1.0
Si Si22 1 0.74489000 0.38902900 0.22952000 1.0
Si Si23 1 0.53842400 0.78491800 0.86935600 1.0
