MgSi2

Traditional Materials TRA

MP-ID: mp-1073604 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073604

Elements

Sites

Density

2.2823

g/cm³

Volume

234.21

Å³

Cell a

3.7097

Cell b

5.3097

Cell c

12.1598

α Angle

77.91

β Angle

90.00

γ Angle

90.00

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
7.43	11.8903	4.0	(0,0,1)
14.90	5.9451	2.1	(0,0,2)
17.15	5.1718	8.9	(0,1,1)
20.04	4.4301	6.3	(0,1,-1)
20.22	4.3928	55.7	(0,1,2)
22.43	3.9634	5.5	(0,0,3)
25.02	3.5588	54.2	(0,1,-2)
25.15	3.5413	16.1	(1,0,1)
25.25	3.5266	9.4	(0,1,3)
28.36	3.1472	100.0	(1,0,2)
29.60	3.0184	65.0	(1,1,0)
29.64	3.0144	11.0	(1,1,1)
30.06	2.9726	16.0	(0,0,4)
31.12	2.8735	56.8	(0,1,-3)
31.39	2.8498	9.3	(0,1,4)
31.45	2.8442	38.5	(1,1,-1)
31.57	2.8343	7.7	(1,1,2)
33.07	2.7084	51.2	(1,0,3)
33.76	2.6547	6.9	(0,2,1)
34.55	2.5960	6.8	(0,2,0)
34.69	2.5859	6.0	(0,2,2)
34.94	2.5682	18.5	(1,1,-2)
35.11	2.5560	68.8	(1,1,3)
36.96	2.4323	42.3	(0,2,-1)

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Energy Properties

Formation Energy/atom

0.13014

eV/atom

Energy/atom

-4.03023

eV/atom

Energy above Hull

0.1844

eV/atom

Uncorrected Energy

-4.0776

eV/atom

Volume/atom

19.52

Å³

c/a Ratio

3.2779

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0038

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

0.580

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjcfw aaadxdge

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073604

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073604, 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   3.70969100
_cell_length_b   5.30969400
_cell_length_c   12.15983172
_cell_angle_alpha   77.91341298
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   234.20661935
_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  0.00000000  0.25164800  0.20192100  1.0
  Mg  Mg1  1  0.50000000  0.62856100  0.95483500  1.0
  Mg  Mg2  1  0.00000000  0.00279900  0.71377000  1.0
  Mg  Mg3  1  0.50000000  0.70760300  0.30149300  1.0
  Si  Si4  1  0.50000000  0.17614200  0.85990200  1.0
  Si  Si5  1  0.50000000  0.06982800  0.06056000  1.0
  Si  Si6  1  0.00000000  0.38593500  0.43234200  1.0
  Si  Si7  1  0.50000000  0.84340600  0.57214400  1.0
  Si  Si8  1  0.00000000  0.77840800  0.11155500  1.0
  Si  Si9  1  0.00000000  0.45458300  0.80024800  1.0
  Si  Si10  1  0.00000000  0.56383100  0.59553000  1.0
  Si  Si11  1  0.50000000  0.13701800  0.39552100  1.0

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