Navigation

HEAS Data Platform · Materials Science Database

Mg3Si2

Traditional Materials TRA

MP-ID: mp-1075851 · Space group: P-1 (#2)

Basic Information

Formula
Mg3Si2
MP-ID
mp-1075851
Elements
2
Sites
10
Density
2.0964
g/cm³
Volume
204.50
ų
Cell a
4.4460
Å
Cell b
5.4889
Å
Cell c
8.7760
Å
α Angle
99.04
°
β Angle
91.67
°
γ Angle
104.23
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic 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
10.23 8.6451 26.5 (0,0,1)
16.91 5.2434 5.3 (0,1,0)
18.24 4.8640 3.7 (0,1,-1)
20.55 4.3226 10.4 (0,0,2)
20.66 4.2988 11.9 (1,0,0)
21.26 4.1799 2.4 (0,1,1)
22.44 3.9627 11.7 (1,0,-1)
23.19 3.8354 5.8 (1,-1,0)
24.36 3.6533 4.8 (0,1,-2)
24.82 3.5878 1.1 (1,-1,1)
25.98 3.4293 2.3 (1,-1,-1)
28.91 3.0881 3.8 (0,1,2)
30.04 2.9749 16.7 (1,1,0)
30.20 2.9597 20.8 (1,-1,2)
30.32 2.9479 10.2 (1,1,-1)
30.34 2.9456 74.0 (1,0,2)
31.03 2.8817 4.0 (0,0,3)
32.13 2.7859 3.4 (1,-1,-2)
32.83 2.7283 1.2 (0,1,-3)
33.24 2.6952 12.4 (1,1,1)
34.01 2.6361 20.7 (0,2,-1)
34.01 2.6360 9.1 (1,1,-2)
34.20 2.6217 13.2 (0,2,0)
35.29 2.5433 62.6 (1,-2,0)
Get direct link

Energy Properties

Formation Energy/atom
0.10655
eV/atom
Energy/atom
-3.04185
eV/atom
Energy above Hull
0.2043
eV/atom
Uncorrected Energy
-3.0703
eV/atom
Volume/atom
20.45
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
0.0004
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
0.740
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-1075851
Reference Citation

The crystal structure and related material properties of Mg3Si2 were obtained from the Materials Project database (MP-ID: mp-1075851, 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   4.44601800
_cell_length_b   5.48888280
_cell_length_c   8.77595721
_cell_angle_alpha   99.04354962
_cell_angle_beta   91.67050557
_cell_angle_gamma   104.22860580
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si2
_chemical_formula_sum   'Mg6 Si4'
_cell_volume   204.50032647
_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  0.65471100  0.79787300  0.04615500  1.0
  Mg  Mg1  1  0.34528900  0.20212700  0.95384500  1.0
  Mg  Mg2  1  0.90078900  0.50306500  0.76769100  1.0
  Mg  Mg3  1  0.09921100  0.49693500  0.23230900  1.0
  Mg  Mg4  1  0.28177000  0.10178300  0.60949500  1.0
  Mg  Mg5  1  0.71823000  0.89821700  0.39050500  1.0
  Si  Si6  1  0.39125700  0.62035700  0.60087500  1.0
  Si  Si7  1  0.60874300  0.37964300  0.39912500  1.0
  Si  Si8  1  0.75926500  0.97718500  0.76891900  1.0
  Si  Si9  1  0.24073500  0.02281500  0.23108100  1.0
Get direct link