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MgSi

Traditional Materials TRA

MP-ID: mp-1073810 · Space group: C2/m (#12)

Basic Information

Formula
MgSi
MP-ID
mp-1073810
Elements
2
Sites
12
Density
2.2201
g/cm³
Volume
235.11
ų
Cell a
5.0781
Å
Cell b
5.0781
Å
Cell c
11.8437
Å
α Angle
79.33
°
β Angle
79.33
°
γ Angle
51.87
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
7.63 11.5901 27.5 (0,0,1)
15.29 5.7950 4.2 (0,0,2)
19.77 4.4916 2.2 (1,1,1)
19.87 4.4689 2.1 (1,1,0)
22.35 3.9779 2.1 (1,0,0)
22.48 3.9543 16.3 (1,1,2)
24.31 3.6609 30.7 (1,0,-1)
25.98 3.4295 2.7 (1,0,2)
27.23 3.2752 3.6 (1,1,3)
27.60 3.2317 28.2 (1,1,-2)
28.35 3.1478 34.6 (1,0,-2)
30.75 2.9078 28.9 (1,0,3)
30.86 2.8975 51.9 (0,0,4)
33.64 2.6639 12.0 (1,1,-3)
35.79 2.5089 45.8 (2,1,1)
36.31 2.4743 87.2 (2,1,0)
36.66 2.4514 68.6 (1,0,4)
36.98 2.4306 1.1 (2,1,2)
38.48 2.3395 12.0 (2,1,-1)
39.47 2.2831 26.6 (2,2,1)
39.76 2.2670 72.5 (2,1,3)
39.96 2.2563 31.3 (1,1,5)
40.15 2.2462 1.8 (1,0,-4)
40.44 2.2306 5.7 (1,1,-4)
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Energy Properties

Formation Energy/atom
0.13356
eV/atom
Energy/atom
-3.39433
eV/atom
Energy above Hull
0.2150
eV/atom
Uncorrected Energy
-3.4298
eV/atom
Volume/atom
19.59
ų
c/a Ratio
-

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
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
0.691
Family
Mg-based Alloy
Matrix Element
Mg · 0.500

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1073810
Reference Citation

The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073810, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_MgSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07814090
_cell_length_b   5.07814090
_cell_length_c   11.84374037
_cell_angle_alpha   79.33173914
_cell_angle_beta   79.33173914
_cell_angle_gamma   51.87300873
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi
_chemical_formula_sum   'Mg6 Si6'
_cell_volume   235.11161225
_cell_formula_units_Z   6
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  0.87176700  0.87176700  0.41540400  1.0
  Mg  Mg1  1  0.51956800  0.51956800  0.79199600  1.0
  Mg  Mg2  1  0.22328300  0.22328300  0.09738000  1.0
  Mg  Mg3  1  0.48043200  0.48043200  0.20800400  1.0
  Mg  Mg4  1  0.77671700  0.77671700  0.90262000  1.0
  Mg  Mg5  1  0.12823300  0.12823300  0.58459600  1.0
  Si  Si6  1  0.18189300  0.18189300  0.33966600  1.0
  Si  Si7  1  0.09188300  0.09188300  0.90476500  1.0
  Si  Si8  1  0.81810700  0.81810700  0.66033400  1.0
  Si  Si9  1  0.42318800  0.42318800  0.59174500  1.0
  Si  Si10  1  0.57681200  0.57681200  0.40825500  1.0
  Si  Si11  1  0.90811700  0.90811700  0.09523500  1.0
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