MgSi2

Traditional Materials TRA

MP-ID: mp-1073294 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073294

Elements

Sites

Density

2.3816

g/cm³

Volume

224.44

Å³

Cell a

5.3975

Cell b

5.3975

Cell c

12.3545

α Angle

72.21

β Angle

72.21

γ Angle

41.28

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
7.57	11.6778	5.7	(0,0,1)
15.17	5.8389	5.1	(0,0,2)
17.63	5.0319	12.9	(1,1,1)
18.58	4.7744	1.1	(1,1,0)
22.85	3.8926	5.2	(0,0,3)
27.23	3.2752	6.7	(1,0,-1)
27.88	3.2000	35.1	(1,0,2)
30.22	2.9571	1.1	(1,1,4)
30.62	2.9194	23.2	(0,0,4)
31.12	2.8739	51.2	(1,0,-2)
32.08	2.7900	11.6	(1,0,3)
34.14	2.6262	24.1	(1,1,-3)
35.64	2.5194	9.4	(2,1,1)
35.69	2.5160	7.8	(2,2,2)
35.85	2.5047	9.0	(2,2,1)
36.15	2.4847	5.8	(2,1,2)
36.34	2.4724	1.1	(1,0,-3)
36.91	2.4351	9.4	(1,1,5)
37.51	2.3977	6.8	(1,0,4)
37.68	2.3872	13.7	(2,2,0)
38.30	2.3500	100.0	(2,1,3)
38.55	2.3356	2.0	(0,0,5)
39.56	2.2782	36.5	(2,1,-1)
40.99	2.2020	1.0	(2,2,-1)

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Energy Properties

Formation Energy/atom

0.16750

eV/atom

Energy/atom

-3.99287

eV/atom

Energy above Hull

0.2218

eV/atom

Uncorrected Energy

-4.0402

eV/atom

Volume/atom

18.70

Å³

c/a Ratio

2.2889

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

0.555

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjbtr aaaefwxg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073294

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073294, 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   5.39746817
_cell_length_b   5.39746817
_cell_length_c   12.35445172
_cell_angle_alpha   72.21378364
_cell_angle_beta   72.21378364
_cell_angle_gamma   41.27954987
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   224.44386066
_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  0.36956400  0.36956400  0.17043800  1.0
  Mg  Mg1  1  0.63043600  0.63043600  0.82956200  1.0
  Mg  Mg2  1  0.17906200  0.17906200  0.61161000  1.0
  Mg  Mg3  1  0.82093800  0.82093800  0.38839000  1.0
  Si  Si4  1  0.31995800  0.31995800  0.88144300  1.0
  Si  Si5  1  0.68004200  0.68004200  0.11855700  1.0
  Si  Si6  1  0.54499200  0.54499200  0.31581700  1.0
  Si  Si7  1  0.45500800  0.45500800  0.68418300  1.0
  Si  Si8  1  0.09291100  0.09291100  0.03869300  1.0
  Si  Si9  1  0.90708900  0.90708900  0.96130700  1.0
  Si  Si10  1  0.89620000  0.89620000  0.58726200  1.0
  Si  Si11  1  0.10380000  0.10380000  0.41273800  1.0

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