MgSi2

Traditional Materials TRA

MP-ID: mp-1073413 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073413

Elements

Sites

Density

2.5682

g/cm³

Volume

208.14

Å³

Cell a

5.3830

Cell b

5.3830

Cell c

10.7829

α Angle

82.31

β Angle

82.31

γ Angle

42.31

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
8.29	10.6713	6.4	(0,0,1)
20.78	4.2754	26.4	(1,1,-1)
25.58	3.4826	1.0	(1,0,1)
26.20	3.4008	3.5	(1,1,-2)
26.42	3.3736	8.9	(1,0,-1)
29.09	3.0702	2.9	(1,0,2)
33.59	2.6678	18.5	(0,0,4)
34.42	2.6056	3.1	(1,0,3)
35.62	2.5206	69.4	(2,1,0)
35.70	2.5153	38.5	(2,1,1)
35.85	2.5050	25.7	(1,1,4)
36.16	2.4841	9.0	(2,2,0)
36.33	2.4729	100.0	(1,0,-3)
37.55	2.3952	5.7	(2,1,-1)
37.69	2.3869	25.1	(2,2,2)
37.77	2.3817	49.4	(2,1,2)
38.36	2.3463	2.4	(2,2,-1)
40.61	2.2213	7.2	(1,1,-4)
40.97	2.2030	54.1	(1,0,4)
41.23	2.1895	2.3	(2,2,3)
41.25	2.1886	42.3	(2,1,-2)
41.59	2.1715	13.0	(2,1,3)
42.28	2.1377	8.1	(2,2,-2)
42.35	2.1343	3.0	(0,0,5)

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Energy Properties

Formation Energy/atom

0.19985

eV/atom

Energy/atom

-3.96052

eV/atom

Energy above Hull

0.2542

eV/atom

Uncorrected Energy

-4.0079

eV/atom

Volume/atom

17.35

Å³

c/a Ratio

2.0032

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0108

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

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

0.533

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjbyh aaaeackg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073413

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073413, 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   5.38297254
_cell_length_b   5.38297254
_cell_length_c   10.78289513
_cell_angle_alpha   82.30953427
_cell_angle_beta   82.30953427
_cell_angle_gamma   42.30845075
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   208.14001872
_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  0.15485600  0.15485600  0.89449500  1.0
  Mg  Mg1  1  0.55868700  0.55868700  0.66517500  1.0
  Mg  Mg2  1  0.44131300  0.44131300  0.33482500  1.0
  Mg  Mg3  1  0.84514400  0.84514400  0.10550500  1.0
  Si  Si4  1  0.26132900  0.26132900  0.63891400  1.0
  Si  Si5  1  0.43830300  0.43830300  0.91411000  1.0
  Si  Si6  1  0.56169700  0.56169700  0.08589000  1.0
  Si  Si7  1  0.73867100  0.73867100  0.36108600  1.0
  Si  Si8  1  0.86210700  0.86210700  0.79999900  1.0
  Si  Si9  1  0.88207200  0.88207200  0.54210500  1.0
  Si  Si10  1  0.11792800  0.11792800  0.45789500  1.0
  Si  Si11  1  0.13789300  0.13789300  0.20000100  1.0

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