MgSi2

Traditional Materials TRA

MP-ID: mp-1073532 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073532

Elements

Sites

Density

2.4832

g/cm³

Volume

215.26

Å³

Cell a

5.3147

Cell b

5.3147

Cell c

10.1552

α Angle

80.31

β Angle

80.31

γ Angle

49.79

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
8.86	9.9788	5.0	(0,0,1)
17.78	4.9894	5.8	(0,0,2)
18.73	4.7370	4.3	(1,1,0)
19.19	4.6247	9.8	(1,1,1)
23.37	3.8061	15.6	(1,1,2)
24.38	3.6503	1.9	(1,0,-1)
26.80	3.3263	5.7	(0,0,3)
28.28	3.1554	8.3	(1,1,-2)
29.50	3.0275	2.7	(1,0,-2)
33.49	2.6756	45.3	(1,0,3)
34.56	2.5952	86.1	(2,1,1)
34.77	2.5802	45.0	(2,1,0)
35.75	2.5118	1.1	(1,1,-3)
36.00	2.4947	81.3	(0,0,4)
36.30	2.4751	15.6	(1,0,-3)
37.30	2.4110	74.9	(2,1,-1)
37.36	2.4070	1.8	(2,2,1)
37.50	2.3984	22.2	(1,1,4)
37.99	2.3685	5.0	(2,2,0)
38.95	2.3123	17.5	(2,2,2)
40.31	2.2374	100.0	(1,-1,0)
40.75	2.2140	3.7	(2,2,-1)
40.89	2.2072	30.2	(2,1,3)
42.55	2.1246	16.1	(2,2,3)

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Energy Properties

Formation Energy/atom

0.21490

eV/atom

Energy/atom

-3.94547

eV/atom

Energy above Hull

0.2692

eV/atom

Uncorrected Energy

-3.9928

eV/atom

Volume/atom

17.94

Å³

c/a Ratio

1.9108

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0025

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

0.523

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjcdf aaaeabru

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073532

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073532, 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   5.31465369
_cell_length_b   5.31465369
_cell_length_c   10.15514724
_cell_angle_alpha   80.30974901
_cell_angle_beta   80.30974901
_cell_angle_gamma   49.79430596
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   215.26220565
_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  0.55336600  0.55336600  0.64551900  1.0
  Mg  Mg1  1  0.89197000  0.89197000  0.85756200  1.0
  Mg  Mg2  1  0.10803000  0.10803000  0.14243800  1.0
  Mg  Mg3  1  0.44663400  0.44663400  0.35448100  1.0
  Si  Si4  1  0.58869500  0.58869500  0.90371200  1.0
  Si  Si5  1  0.87579600  0.87579600  0.57032500  1.0
  Si  Si6  1  0.12420400  0.12420400  0.42967500  1.0
  Si  Si7  1  0.80992200  0.80992200  0.14300800  1.0
  Si  Si8  1  0.25916100  0.25916100  0.61755900  1.0
  Si  Si9  1  0.19007800  0.19007800  0.85699200  1.0
  Si  Si10  1  0.41130500  0.41130500  0.09628800  1.0
  Si  Si11  1  0.74083900  0.74083900  0.38244100  1.0

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