MgSi2

Traditional Materials TRA

MP-ID: mp-1073522 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073522

Elements

Sites

Density

2.3758

g/cm³

Volume

224.99

Å³

Cell a

5.5540

Cell b

5.5540

Cell c

12.3069

α Angle

71.96

β Angle

71.96

γ Angle

38.86

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
7.61	11.6247	1.5	(0,0,1)
15.24	5.8123	20.0	(0,0,2)
17.02	5.2101	1.7	(1,1,1)
17.93	4.9473	4.4	(1,1,0)
19.37	4.5824	2.3	(1,1,2)
21.71	4.0936	17.3	(1,1,-1)
22.95	3.8749	3.4	(0,0,3)
24.08	3.6960	7.5	(1,1,3)
25.73	3.4618	11.7	(1,0,0)
26.00	3.4272	1.2	(1,0,1)
27.24	3.2740	5.3	(1,1,-2)
27.72	3.2182	13.6	(1,0,-1)
28.45	3.1369	58.3	(1,0,2)
30.12	2.9671	11.1	(1,1,4)
30.77	2.9062	27.5	(0,0,4)
31.56	2.8345	100.0	(1,0,-2)
32.65	2.7429	2.0	(1,0,3)
33.74	2.6564	10.0	(1,1,-3)
34.43	2.6050	11.2	(2,2,2)
34.50	2.5995	9.0	(2,2,1)
35.39	2.5365	23.7	(2,1,1)
35.98	2.4961	45.8	(2,1,2)
36.10	2.4882	31.7	(2,2,3)
36.32	2.4737	17.1	(2,2,0)

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Energy Properties

Formation Energy/atom

0.14539

eV/atom

Energy/atom

-4.01498

eV/atom

Energy above Hull

0.1997

eV/atom

Uncorrected Energy

-4.0623

eV/atom

Volume/atom

18.75

Å³

c/a Ratio

2.2159

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0034

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

0.569

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjcct aaaecsxi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073522

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073522, 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   5.55398199
_cell_length_b   5.55398199
_cell_length_c   12.30690072
_cell_angle_alpha   71.96369653
_cell_angle_beta   71.96369653
_cell_angle_gamma   38.86248021
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   224.99432755
_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  0.04416200  0.04416200  0.80736500  1.0
  Mg  Mg1  1  0.70132800  0.70132800  0.13667000  1.0
  Mg  Mg2  1  0.73993400  0.73993400  0.37573400  1.0
  Mg  Mg3  1  0.81927800  0.81927800  0.67509900  1.0
  Si  Si4  1  0.94780100  0.94780100  0.17377600  1.0
  Si  Si5  1  0.69950200  0.69950200  0.90941100  1.0
  Si  Si6  1  0.19845000  0.19845000  0.56590200  1.0
  Si  Si7  1  0.04408000  0.04408000  0.32669400  1.0
  Si  Si8  1  0.33380900  0.33380900  0.93015000  1.0
  Si  Si9  1  0.47655100  0.47655100  0.04856600  1.0
  Si  Si10  1  0.43856900  0.43856900  0.44978300  1.0
  Si  Si11  1  0.54228000  0.54228000  0.60101800  1.0

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