MgSi2

Traditional Materials TRA

MP-ID: mp-1073678 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073678

Elements

Sites

Density

2.6280

g/cm³

Volume

203.40

Å³

Cell a

5.1948

Cell b

5.1948

Cell c

12.4190

α Angle

75.55

β Angle

75.55

γ Angle

39.01

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
7.38	11.9756	7.3	(0,0,1)
18.28	4.8532	4.4	(1,1,1)
18.79	4.7219	7.7	(1,1,0)
21.99	4.0426	1.1	(1,1,-1)
29.07	3.0717	2.7	(1,0,-1)
29.84	2.9939	1.0	(0,0,4)
33.90	2.6441	1.8	(1,0,3)
36.80	2.4424	2.8	(2,2,1)
37.20	2.4173	8.3	(1,0,-3)
37.55	2.3951	3.0	(0,0,5)
38.12	2.3610	4.4	(2,2,0)
38.62	2.3311	93.3	(2,1,0)
38.97	2.3115	100.0	(1,0,4)
39.69	2.2711	34.1	(1,1,-4)
40.82	2.2106	2.4	(2,1,3)
40.86	2.2083	1.8	(2,1,-1)
40.87	2.2081	3.6	(2,2,-1)
41.99	2.1515	37.0	(2,2,4)
44.89	2.0193	2.2	(1,0,5)
46.86	1.9389	2.0	(1,1,-5)
48.96	1.8604	2.5	(2,1,-3)
49.81	1.8308	3.5	(2,2,-3)
51.79	1.7651	1.3	(1,1,7)
52.79	1.7343	22.2	(1,-1,0)

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Energy Properties

Formation Energy/atom

0.26235

eV/atom

Energy/atom

-3.89802

eV/atom

Energy above Hull

0.3167

eV/atom

Uncorrected Energy

-3.9453

eV/atom

Volume/atom

16.95

Å³

c/a Ratio

2.3907

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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

0.503

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjcis aaaeajit

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073678

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073678, 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

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Raw CIF Data

# generated using pymatgen
data_MgSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19475497
_cell_length_b   5.19475497
_cell_length_c   12.41895953
_cell_angle_alpha   75.54505107
_cell_angle_beta   75.54505107
_cell_angle_gamma   39.00545627
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   203.39974151
_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  0.99567500  0.99567500  0.13062000  1.0
  Mg  Mg1  1  0.99584700  0.99584700  0.88781500  1.0
  Mg  Mg2  1  0.66731900  0.66731900  0.69836700  1.0
  Mg  Mg3  1  0.00705500  0.00705500  0.37224800  1.0
  Si  Si4  1  0.70952200  0.70952200  0.92829900  1.0
  Si  Si5  1  0.29429200  0.29429200  0.04914700  1.0
  Si  Si6  1  0.29501600  0.29501600  0.32578000  1.0
  Si  Si7  1  0.98648500  0.98648500  0.61624500  1.0
  Si  Si8  1  0.69892400  0.69892400  0.20075200  1.0
  Si  Si9  1  0.34787700  0.34787700  0.77365700  1.0
  Si  Si10  1  0.34966400  0.34966400  0.54019700  1.0
  Si  Si11  1  0.67619700  0.67619700  0.47669200  1.0

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