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Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074405 · Space group: R-3 (#148)

Basic Information

Formula
Mg4Si3
MP-ID
mp-1074405
Elements
2
Sites
14
Density
2.2569
g/cm³
Volume
267.05
ų
Cell a
6.7722
Å
Cell b
6.7722
Å
Cell c
6.7722
Å
α Angle
105.74
°
β Angle
105.74
°
γ Angle
105.74
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.64 6.0497 3.9 (1,0,0)
16.42 5.3992 1.8 (1,0,-1)
22.07 4.0283 5.0 (1,1,-1)
24.38 3.6517 3.0 (1,0,1)
24.38 3.6517 1.5 (1,1,0)
27.63 3.2287 4.4 (2,0,-1)
29.53 3.0248 1.6 (0,0,2)
29.53 3.0248 3.1 (2,0,0)
33.19 2.6996 16.2 (2,0,-2)
33.90 2.6444 30.2 (1,1,1)
33.97 2.6389 27.0 (1,-1,2)
33.97 2.6389 54.0 (2,1,-1)
36.45 2.4653 100.0 (2,1,-2)
37.88 2.3749 17.4 (2,1,0)
40.21 2.2426 10.4 (3,-1,-1)
41.60 2.1708 26.4 (1,0,-3)
41.60 2.1708 52.9 (3,0,-1)
43.71 2.0710 3.6 (3,0,-2)
44.39 2.0407 33.6 (3,-1,-2)
44.95 2.0166 11.0 (0,0,3)
44.95 2.0166 10.1 (3,0,0)
46.83 1.9402 4.7 (1,1,2)
46.83 1.9402 9.3 (2,1,1)
48.17 1.8891 11.4 (3,1,-1)
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Energy Properties

Formation Energy/atom
0.04516
eV/atom
Energy/atom
-3.21168
eV/atom
Energy above Hull
0.1382
eV/atom
Uncorrected Energy
-3.2421
eV/atom
Volume/atom
19.07
ų
c/a Ratio
1.0000

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 · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.429

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.771
Family
Mg-based Alloy
Matrix Element
Mg · 0.571

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1074405
Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074405, 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_Mg4Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77215321
_cell_length_b   6.77215321
_cell_length_c   6.77215387
_cell_angle_alpha   105.74064692
_cell_angle_beta   105.74064692
_cell_angle_gamma   105.74064721
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   267.04633585
_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  0.84332300  0.25377000  0.38601800  1.0
  Mg  Mg1  1  0.25377000  0.38601800  0.84332300  1.0
  Mg  Mg2  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg3  1  0.38601800  0.84332300  0.25377000  1.0
  Mg  Mg4  1  0.74623000  0.61398200  0.15667700  1.0
  Mg  Mg5  1  0.00000000  0.00000000  0.00000000  1.0
  Mg  Mg6  1  0.61398200  0.15667700  0.74623000  1.0
  Mg  Mg7  1  0.15667700  0.74623000  0.61398200  1.0
  Si  Si8  1  0.45119200  0.16374200  0.07691700  1.0
  Si  Si9  1  0.16374200  0.07691700  0.45119200  1.0
  Si  Si10  1  0.83625800  0.92308300  0.54880800  1.0
  Si  Si11  1  0.54880800  0.83625800  0.92308300  1.0
  Si  Si12  1  0.07691700  0.45119200  0.16374200  1.0
  Si  Si13  1  0.92308300  0.54880800  0.83625800  1.0
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