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MgSi2

Traditional Materials TRA

MP-ID: mp-1073326 · Space group: P-1 (#2)

Basic Information

Formula
MgSi2
MP-ID
mp-1073326
Elements
2
Sites
24
Density
2.5535
g/cm³
Volume
418.67
ų
Cell a
5.6750
Å
Cell b
7.7080
Å
Cell c
9.9901
Å
α Angle
94.61
°
β Angle
98.51
°
γ Angle
102.72
°
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
9.01 9.8120 26.3 (0,0,1)
11.85 7.4669 1.3 (0,1,0)
14.04 6.3090 10.5 (0,1,-1)
17.20 5.1553 3.9 (1,0,-1)
19.93 4.4558 1.2 (1,0,1)
20.55 4.3217 13.5 (1,-1,1)
22.21 4.0027 1.9 (1,0,-2)
22.83 3.8960 6.5 (0,1,2)
23.83 3.7335 2.6 (0,2,0)
24.41 3.6469 2.5 (1,-1,-2)
24.50 3.6338 6.6 (0,2,-1)
25.67 3.4697 5.4 (1,1,1)
26.06 3.4196 6.7 (1,1,-2)
26.42 3.3730 1.6 (1,0,2)
27.27 3.2707 8.6 (0,0,3)
28.29 3.1545 1.4 (0,2,-2)
31.47 2.8430 5.4 (1,-2,2)
31.48 2.8418 11.3 (1,-2,-2)
31.50 2.8404 9.1 (1,-1,-3)
31.77 2.8162 1.3 (0,2,2)
31.78 2.8161 2.7 (1,2,-1)
32.01 2.7964 9.0 (1,1,-3)
32.08 2.7899 6.7 (1,2,0)
32.18 2.7816 7.2 (2,-1,0)
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Energy Properties

Formation Energy/atom
0.22812
eV/atom
Energy/atom
-3.93225
eV/atom
Energy above Hull
0.2824
eV/atom
Uncorrected Energy
-3.9796
eV/atom
Volume/atom
17.44
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
0.0122
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.514
Family
Binary Alloy
Matrix Element
Si · 0.667

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1073326
Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073326, 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_MgSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67500300
_cell_length_b   7.70794827
_cell_length_c   9.99012891
_cell_angle_alpha   94.61400899
_cell_angle_beta   98.51304162
_cell_angle_gamma   102.72171593
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg8 Si16'
_cell_volume   418.66603539
_cell_formula_units_Z   8
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  0.79267200  0.42461200  0.86077700  1.0
  Mg  Mg1  1  0.20732800  0.57538800  0.13922300  1.0
  Mg  Mg2  1  0.22177300  0.93227300  0.49074200  1.0
  Mg  Mg3  1  0.40901300  0.26329800  0.32714100  1.0
  Mg  Mg4  1  0.23585700  0.36277500  0.63301200  1.0
  Mg  Mg5  1  0.76414300  0.63722500  0.36698800  1.0
  Mg  Mg6  1  0.59098700  0.73670200  0.67285900  1.0
  Mg  Mg7  1  0.77822700  0.06772700  0.50925800  1.0
  Si  Si8  1  0.66059700  0.97058000  0.93801700  1.0
  Si  Si9  1  0.95458800  0.33439600  0.33946200  1.0
  Si  Si10  1  0.28931700  0.59969700  0.41840100  1.0
  Si  Si11  1  0.64706200  0.37650900  0.11645400  1.0
  Si  Si12  1  0.54289400  0.08564600  0.72818300  1.0
  Si  Si13  1  0.74005200  0.69773100  0.06547200  1.0
  Si  Si14  1  0.35293800  0.62349100  0.88354600  1.0
  Si  Si15  1  0.97464200  0.19331600  0.09430800  1.0
  Si  Si16  1  0.04541200  0.66560400  0.66053800  1.0
  Si  Si17  1  0.25994800  0.30226900  0.93452800  1.0
  Si  Si18  1  0.02535800  0.80668400  0.90569200  1.0
  Si  Si19  1  0.45710600  0.91435400  0.27181700  1.0
  Si  Si20  1  0.11427500  0.05170100  0.74739600  1.0
  Si  Si21  1  0.71068300  0.40030300  0.58159900  1.0
  Si  Si22  1  0.88572500  0.94829900  0.25260400  1.0
  Si  Si23  1  0.33940300  0.02942000  0.06198300  1.0
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