MgSi2

Traditional Materials TRA

MP-ID: mp-1073587 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073587

Elements

Sites

Density

2.5847

g/cm³

Volume

206.81

Å³

Cell a

9.9956

Cell b

9.9956

Cell c

5.8609

α Angle

88.83

β Angle

88.83

γ Angle

20.69

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
9.00	9.8310	4.1	(1,1,0)
15.12	5.8597	5.2	(0,0,1)
17.46	5.0798	8.3	(1,1,1)
17.78	4.9882	6.2	(1,1,-1)
18.05	4.9155	1.5	(2,2,0)
23.38	3.8049	2.9	(2,2,1)
23.87	3.7282	3.4	(2,2,-1)
27.21	3.2770	1.5	(3,3,0)
28.35	3.1481	2.7	(2,1,0)
29.49	3.0293	17.1	(1,0,1)
29.59	3.0193	4.1	(1,0,-1)
30.51	2.9298	2.3	(0,0,2)
30.99	2.8857	3.6	(3,3,1)
31.56	2.8353	2.9	(3,3,-1)
31.69	2.8238	2.2	(1,1,2)
32.06	2.7921	1.8	(1,1,-2)
32.14	2.7848	3.2	(2,1,1)
32.42	2.7618	7.4	(2,1,-1)
33.81	2.6510	48.6	(3,2,0)
35.34	2.5399	4.8	(2,2,2)
36.56	2.4578	2.2	(4,4,0)
37.02	2.4281	8.5	(3,2,1)
37.43	2.4028	19.0	(3,2,-1)
39.46	2.2834	13.3	(4,4,1)

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Energy Properties

Formation Energy/atom

0.26262

eV/atom

Energy/atom

-3.89775

eV/atom

Energy above Hull

0.3169

eV/atom

Uncorrected Energy

-3.9451

eV/atom

Volume/atom

17.23

Å³

c/a Ratio

0.5864

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0087

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

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)

aaacjcfq aaaeafqk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073587

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073587, 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   9.99556704
_cell_length_b   9.99556704
_cell_length_c   5.86094184
_cell_angle_alpha   88.83408781
_cell_angle_beta   88.83408781
_cell_angle_gamma   20.68617800
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   206.80951325
_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  0.92454300  0.92454300  0.60713400  1.0
  Mg  Mg1  1  0.31946000  0.31946000  0.36702700  1.0
  Mg  Mg2  1  0.68184100  0.68184100  0.37853700  1.0
  Mg  Mg3  1  0.51019600  0.51019600  0.89394600  1.0
  Si  Si4  1  0.22474100  0.22474100  0.02100900  1.0
  Si  Si5  1  0.35581700  0.35581700  0.90183400  1.0
  Si  Si6  1  0.08579000  0.08579000  0.16482700  1.0
  Si  Si7  1  0.07876500  0.07876500  0.59116600  1.0
  Si  Si8  1  0.91581400  0.91581400  0.12968300  1.0
  Si  Si9  1  0.77960500  0.77960500  0.72385500  1.0
  Si  Si10  1  0.65565700  0.65565700  0.85374700  1.0
  Si  Si11  1  0.51187700  0.51187700  0.36765500  1.0

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