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Mg3Si2

Traditional Materials TRA

MP-ID: mp-1075786 · Space group: P2_1/c (#14)

Basic Information

Formula
Mg3Si2
MP-ID
mp-1075786
Elements
2
Sites
20
Density
2.2574
g/cm³
Volume
379.83
ų
Cell a
5.3618
Å
Cell b
5.2951
Å
Cell c
13.5070
Å
α Angle
82.09
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
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
20.02 4.4344 1.8 (0,1,2)
21.24 4.1837 14.7 (1,0,2)
22.94 3.8764 12.0 (0,1,-2)
23.73 3.7493 2.2 (1,1,0)
24.01 3.7062 17.6 (1,1,1)
25.29 3.5213 1.6 (1,1,-1)
26.08 3.4171 4.7 (1,1,2)
28.41 3.1414 3.1 (1,1,-2)
29.64 3.0144 2.9 (0,1,4)
32.68 2.7400 13.0 (1,1,-3)
33.71 2.6589 30.1 (0,1,-4)
34.11 2.6286 55.6 (2,0,1)
34.12 2.6276 41.5 (1,1,4)
34.19 2.6224 30.0 (0,2,0)
34.99 2.5643 22.0 (0,2,2)
36.09 2.4885 6.1 (2,0,2)
37.57 2.3941 63.2 (1,0,5)
37.68 2.3871 6.4 (2,1,0)
37.77 2.3821 100.0 (1,1,-4)
37.87 2.3759 84.9 (2,1,1)
37.96 2.3706 59.8 (1,2,1)
38.20 2.3557 11.0 (1,2,0)
38.56 2.3347 1.8 (0,2,-2)
38.73 2.3249 24.8 (2,1,-1)
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Energy Properties

Formation Energy/atom
0.02471
eV/atom
Energy/atom
-3.12370
eV/atom
Energy above Hull
0.1225
eV/atom
Uncorrected Energy
-3.1521
eV/atom
Volume/atom
18.99
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
0.0013
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 · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.400

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.795
Family
Mg-based Alloy
Matrix Element
Mg · 0.600

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1075786
Reference Citation

The crystal structure and related material properties of Mg3Si2 were obtained from the Materials Project database (MP-ID: mp-1075786, 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_Mg3Si2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36179000
_cell_length_b   5.29512100
_cell_length_c   13.50695169
_cell_angle_alpha   82.08789655
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si2
_chemical_formula_sum   'Mg12 Si8'
_cell_volume   379.82970347
_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  0.13372600  0.35473500  0.73970000  1.0
  Mg  Mg1  1  0.63372600  0.64526500  0.76030000  1.0
  Mg  Mg2  1  0.11339200  0.82465700  0.87395500  1.0
  Mg  Mg3  1  0.61339200  0.17534300  0.62604500  1.0
  Mg  Mg4  1  0.38660800  0.82465700  0.37395500  1.0
  Mg  Mg5  1  0.34674000  0.25368600  0.99114600  1.0
  Mg  Mg6  1  0.36627400  0.35473500  0.23970000  1.0
  Mg  Mg7  1  0.86627400  0.64526500  0.26030000  1.0
  Mg  Mg8  1  0.15326000  0.25368600  0.49114600  1.0
  Mg  Mg9  1  0.88660800  0.17534300  0.12604500  1.0
  Mg  Mg10  1  0.65326000  0.74631400  0.00885400  1.0
  Mg  Mg11  1  0.84674000  0.74631400  0.50885400  1.0
  Si  Si12  1  0.85967800  0.33821500  0.92335100  1.0
  Si  Si13  1  0.35967800  0.66178500  0.57664900  1.0
  Si  Si14  1  0.57663700  0.10197000  0.83038500  1.0
  Si  Si15  1  0.07663700  0.89803000  0.66961500  1.0
  Si  Si16  1  0.64032200  0.33821500  0.42335100  1.0
  Si  Si17  1  0.14032200  0.66178500  0.07664900  1.0
  Si  Si18  1  0.92336300  0.10197000  0.33038500  1.0
  Si  Si19  1  0.42336300  0.89803000  0.16961500  1.0
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