MgSi2

Traditional Materials TRA

MP-ID: mp-1073663 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073663

Elements

Sites

Density

2.4725

g/cm³

Volume

216.19

Å³

Cell a

6.2859

Cell b

3.9845

Cell c

8.7870

α Angle

89.96

β Angle

79.22

γ Angle

90.22

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
16.01	5.5361	39.7	(1,0,1)
19.17	4.6290	5.1	(1,0,-1)
20.58	4.3159	2.1	(0,0,2)
24.59	3.6196	5.4	(0,1,1)
24.62	3.6157	5.3	(0,1,-1)
26.58	3.3541	24.9	(1,-1,0)
26.67	3.3419	25.0	(1,1,0)
28.92	3.0874	1.6	(2,0,0)
31.76	2.8176	30.0	(1,0,3)
32.11	2.7875	36.7	(1,-1,2)
32.15	2.7840	36.6	(1,1,2)
32.34	2.7680	44.9	(2,0,2)
35.51	2.5282	19.7	(1,-1,-2)
35.62	2.5203	19.4	(1,1,-2)
36.69	2.4492	16.6	(2,-1,1)
36.82	2.4409	16.6	(2,1,1)
36.85	2.4392	7.8	(1,0,-3)
38.57	2.3343	39.3	(0,1,3)
38.62	2.3311	39.3	(0,1,-3)
38.91	2.3145	5.3	(2,0,-2)
39.77	2.2668	100.0	(2,-1,-1)
39.92	2.2582	98.7	(2,1,-1)
41.86	2.1580	69.1	(0,0,4)
43.24	2.0924	14.4	(3,0,1)

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Energy Properties

Formation Energy/atom

0.18125

eV/atom

Energy/atom

-3.97912

eV/atom

Energy above Hull

0.2356

eV/atom

Uncorrected Energy

-4.0265

eV/atom

Volume/atom

18.02

Å³

c/a Ratio

1.3979

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

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

Score

0.546

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjcii aaaealel

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073663

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073663, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_MgSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28585351
_cell_length_b   3.98452433
_cell_length_c   8.78696565
_cell_angle_alpha   89.96011608
_cell_angle_beta   79.21734983
_cell_angle_gamma   90.21863659
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   216.19200633
_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  0.88733500  0.08229700  0.14876400  1.0
  Mg  Mg1  1  0.61268600  0.08440400  0.85118700  1.0
  Mg  Mg2  1  0.38731700  0.58454200  0.64877800  1.0
  Mg  Mg3  1  0.11268100  0.58215700  0.35118000  1.0
  Si  Si4  1  0.17567400  0.08519300  0.85397000  1.0
  Si  Si5  1  0.56700400  0.58251700  0.09486500  1.0
  Si  Si6  1  0.43300600  0.08169500  0.40507500  1.0
  Si  Si7  1  0.82433600  0.58507000  0.64597800  1.0
  Si  Si8  1  0.32431900  0.08156600  0.14598400  1.0
  Si  Si9  1  0.93300400  0.58423700  0.90508900  1.0
  Si  Si10  1  0.06701400  0.08504200  0.59487400  1.0
  Si  Si11  1  0.67569500  0.58170900  0.35397500  1.0

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