MgSi2

Traditional Materials TRA

MP-ID: mp-1073635 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073635

Elements

Sites

Density

2.5774

g/cm³

Volume

207.39

Å³

Cell a

3.4300

Cell b

10.2097

Cell c

6.3615

α Angle

91.27

β Angle

87.81

γ Angle

111.30

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
18.66	4.7559	43.4	(0,2,0)
27.41	3.2535	2.5	(1,-2,0)
29.55	3.0226	1.4	(0,1,-2)
29.72	3.0064	1.4	(0,1,2)
37.83	2.3780	23.3	(0,4,0)
37.88	2.3754	100.0	(1,-1,2)
38.11	2.3613	75.6	(1,-4,0)
39.27	2.2941	72.4	(1,2,0)
39.40	2.2872	89.0	(1,-1,-2)
39.99	2.2548	67.1	(0,3,-2)
40.36	2.2347	65.3	(0,3,2)
42.06	2.1482	4.3	(1,-3,2)
43.02	2.1027	3.3	(1,1,2)
43.69	2.0717	3.8	(1,-3,-2)
44.16	2.0509	3.0	(1,1,-2)
53.49	1.7130	35.1	(2,-2,0)
53.81	1.7035	8.6	(1,-5,2)
54.49	1.6840	4.7	(1,-6,0)
55.37	1.6592	7.9	(1,-5,-2)
55.40	1.6585	6.8	(1,3,2)
55.96	1.6431	4.3	(1,4,0)
56.12	1.6388	4.3	(0,5,-2)
56.16	1.6379	6.5	(1,3,-2)
56.58	1.6267	1.9	(2,-4,0)

Get direct link

Energy Properties

Formation Energy/atom

0.27477

eV/atom

Energy/atom

-3.88560

eV/atom

Energy above Hull

0.3291

eV/atom

Uncorrected Energy

-3.9329

eV/atom

Volume/atom

17.28

Å³

c/a Ratio

1.8547

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0026

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

0.503

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjcgw aaaeacix

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073635

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073635, 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   3.42995318
_cell_length_b   10.20966438
_cell_length_c   6.36153331
_cell_angle_alpha   91.27145472
_cell_angle_beta   87.81097575
_cell_angle_gamma   111.30136228
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   207.39347371
_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  0.25105800  0.99984500  0.04174400  1.0
  Mg  Mg1  1  0.25144800  0.50015500  0.79158100  1.0
  Mg  Mg2  1  0.25109700  0.99985700  0.54164000  1.0
  Mg  Mg3  1  0.25142700  0.50015300  0.29168300  1.0
  Si  Si4  1  0.94453900  0.19757300  0.29114700  1.0
  Si  Si5  1  0.55771300  0.80203000  0.29118300  1.0
  Si  Si6  1  0.94490900  0.69793900  0.54226500  1.0
  Si  Si7  1  0.94411400  0.19698200  0.79228400  1.0
  Si  Si8  1  0.55818500  0.30244000  0.54215100  1.0
  Si  Si9  1  0.55825100  0.80272000  0.79238000  1.0
  Si  Si10  1  0.94447400  0.69729500  0.04095600  1.0
  Si  Si11  1  0.55853700  0.30301100  0.04098700  1.0

Get direct link