MgSi2

Traditional Materials TRA

MP-ID: mp-1073302 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073302

Elements

Sites

Density

2.3869

g/cm³

Volume

223.95

Å³

Cell a

5.5706

Cell b

3.7484

Cell c

11.5472

α Angle

99.77

β Angle

82.28

γ Angle

108.93

Space Group

Point Group

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
7.80	11.3384	20.1	(0,0,1)
15.63	5.6692	3.1	(0,0,2)
16.89	5.2502	10.9	(1,0,0)
18.01	4.9267	1.8	(1,0,1)
19.22	4.6168	41.1	(1,0,-1)
22.08	4.0266	2.3	(1,0,2)
23.54	3.7795	3.2	(0,0,3)
24.06	3.6984	3.7	(1,0,-2)
25.35	3.5134	2.8	(0,1,0)
25.50	3.4929	2.4	(1,-1,1)
25.51	3.4914	2.1	(0,1,-1)
25.79	3.4545	2.1	(1,-1,0)
27.57	3.2351	48.5	(0,1,1)
27.59	3.2328	47.0	(1,-1,2)
27.89	3.1991	26.2	(1,0,3)
28.02	3.1844	6.4	(0,1,-2)
28.39	3.1436	6.9	(1,-1,-1)
30.29	2.9507	4.1	(1,0,-3)
31.56	2.8346	77.0	(0,0,4)
31.63	2.8288	24.8	(1,-1,3)
31.72	2.8212	26.2	(0,1,2)
32.37	2.7655	27.2	(0,1,-3)
32.80	2.7304	27.1	(1,-1,-2)
34.16	2.6251	15.2	(2,0,0)

Get direct link

Energy Properties

Formation Energy/atom

0.14954

eV/atom

Energy/atom

-4.01083

eV/atom

Energy above Hull

0.2038

eV/atom

Uncorrected Energy

-4.0582

eV/atom

Volume/atom

18.66

Å³

c/a Ratio

2.0729

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.567

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjbyj aaaefylq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073302

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073302, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_MgSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57060775
_cell_length_b   3.74842119
_cell_length_c   11.54721314
_cell_angle_alpha   99.77194171
_cell_angle_beta   82.27872326
_cell_angle_gamma   108.93225012
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   223.94985997
_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  0.33486100  0.43649600  0.87147100  1.0
  Mg  Mg1  1  0.57755800  0.68665300  0.13062600  1.0
  Mg  Mg2  1  0.82972200  0.40837800  0.31998800  1.0
  Mg  Mg3  1  0.25681700  0.77835900  0.63161000  1.0
  Si  Si4  1  0.18047800  0.01664300  0.18999300  1.0
  Si  Si5  1  0.93125600  0.71103900  0.82846300  1.0
  Si  Si6  1  0.78913600  0.99388300  0.53706000  1.0
  Si  Si7  1  0.46725800  0.76466400  0.39573100  1.0
  Si  Si8  1  0.73587500  0.17158300  0.93518800  1.0
  Si  Si9  1  0.03345700  0.39204200  0.08753500  1.0
  Si  Si10  1  0.18514200  0.13499200  0.41065500  1.0
  Si  Si11  1  0.67836900  0.50524000  0.66182900  1.0

Get direct link