MgSi2

Traditional Materials TRA

MP-ID: mp-1073410 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073410

Elements

Sites

Density

2.4252

g/cm³

Volume

220.41

Å³

Cell a

11.8989

Cell b

11.8989

Cell c

5.3257

α Angle

77.20

β Angle

77.20

γ Angle

17.45

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
7.71	11.4621	18.7	(1,1,0)
15.46	5.7311	11.4	(2,2,0)
17.08	5.1903	2.8	(0,0,1)
17.10	5.1848	13.7	(1,1,1)
20.30	4.3741	3.3	(1,1,-1)
20.35	4.3643	11.9	(2,2,1)
23.28	3.8207	11.2	(3,3,0)
24.97	3.5667	2.6	(1,0,0)
25.61	3.4788	11.5	(2,2,-1)
25.67	3.4705	1.4	(3,3,1)
27.32	3.2646	17.1	(2,1,0)
29.90	2.9886	9.3	(1,0,1)
30.91	2.8928	4.1	(1,0,-1)
31.21	2.8655	2.5	(4,4,0)
31.54	2.8366	100.0	(3,2,0)
32.05	2.7927	30.4	(3,3,-1)
32.12	2.7867	1.0	(4,4,1)
33.66	2.6628	5.2	(1,1,2)
33.81	2.6514	3.2	(2,1,-1)
33.85	2.6485	8.7	(3,2,1)
34.56	2.5951	2.8	(0,0,2)
34.60	2.5924	5.0	(2,2,2)
37.06	2.4257	49.8	(4,3,0)
37.20	2.4171	32.3	(1,1,-2)

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Energy Properties

Formation Energy/atom

0.20271

eV/atom

Energy/atom

-3.95766

eV/atom

Energy above Hull

0.2570

eV/atom

Uncorrected Energy

-4.0050

eV/atom

Volume/atom

18.37

Å³

c/a Ratio

0.4476

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

0.531

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjbyg aaaeahiv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073410

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073410, 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   11.89893882
_cell_length_b   11.89893882
_cell_length_c   5.32569960
_cell_angle_alpha   77.20395976
_cell_angle_beta   77.20395976
_cell_angle_gamma   17.45341763
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   220.40800366
_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  0.06657200  0.06657200  0.73354500  1.0
  Mg  Mg1  1  0.68274300  0.68274300  0.38611300  1.0
  Mg  Mg2  1  0.32360600  0.32360600  0.99286600  1.0
  Mg  Mg3  1  0.50589900  0.50589900  0.29357000  1.0
  Si  Si4  1  0.74466400  0.74466400  0.84606400  1.0
  Si  Si5  1  0.63996500  0.63996500  0.93375300  1.0
  Si  Si6  1  0.91665800  0.91665800  0.64097000  1.0
  Si  Si7  1  0.91569000  0.91569000  0.14331000  1.0
  Si  Si8  1  0.10122100  0.10122100  0.20957300  1.0
  Si  Si9  1  0.26097000  0.26097000  0.55177900  1.0
  Si  Si10  1  0.36518400  0.36518400  0.43753500  1.0
  Si  Si11  1  0.47026300  0.47026300  0.83116100  1.0

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