MgSi2

Traditional Materials TRA

MP-ID: mp-1073575 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073575

Elements

Sites

Density

2.5486

g/cm³

Volume

209.74

Å³

Cell a

5.0728

Cell b

5.0728

Cell c

12.7956

α Angle

75.56

β Angle

75.56

γ Angle

41.37

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
7.17	12.3328	19.9	(0,0,1)
14.36	6.1664	13.1	(0,0,2)
18.81	4.7182	15.0	(1,1,1)
19.41	4.5741	9.7	(1,1,0)
20.87	4.2564	2.7	(1,1,2)
21.62	4.1109	20.2	(0,0,3)
22.46	3.9585	1.2	(1,1,-1)
26.72	3.3366	7.0	(1,0,0)
27.00	3.3028	7.8	(1,0,1)
27.19	3.2793	1.8	(1,1,-2)
28.38	3.1447	5.2	(1,0,-1)
28.96	3.0832	4.7	(0,0,4)
29.17	3.0618	9.8	(1,0,2)
30.34	2.9463	1.5	(1,1,4)
31.71	2.8220	28.4	(1,0,-2)
32.89	2.7235	51.0	(1,0,3)
32.95	2.7185	1.9	(1,1,-3)
36.29	2.4756	11.7	(1,0,-3)
36.43	2.4666	7.4	(0,0,5)
36.49	2.4624	8.3	(1,1,5)
37.75	2.3828	71.0	(1,0,4)
37.94	2.3715	100.0	(2,1,1)
38.06	2.3645	8.9	(2,2,1)
38.15	2.3591	11.6	(2,2,2)

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Energy Properties

Formation Energy/atom

0.26205

eV/atom

Energy/atom

-3.89832

eV/atom

Energy above Hull

0.3164

eV/atom

Uncorrected Energy

-3.9456

eV/atom

Volume/atom

17.48

Å³

c/a Ratio

2.5224

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0127

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

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)

aaacjcez aaadxwcy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073575

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073575, 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   5.07274844
_cell_length_b   5.07274844
_cell_length_c   12.79555851
_cell_angle_alpha   75.56225717
_cell_angle_beta   75.56225717
_cell_angle_gamma   41.36747456
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   209.73666528
_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  0.82995600  0.82995600  0.80733100  1.0
  Mg  Mg1  1  0.17004400  0.17004400  0.19266900  1.0
  Mg  Mg2  1  0.50463000  0.50463000  0.38337100  1.0
  Mg  Mg3  1  0.49537000  0.49537000  0.61662900  1.0
  Si  Si4  1  0.92967000  0.92967000  0.10315800  1.0
  Si  Si5  1  0.07033000  0.07033000  0.89684200  1.0
  Si  Si6  1  0.17051100  0.17051100  0.70102400  1.0
  Si  Si7  1  0.82948900  0.82948900  0.29897600  1.0
  Si  Si8  1  0.36007300  0.36007300  0.98144000  1.0
  Si  Si9  1  0.63992700  0.63992700  0.01856000  1.0
  Si  Si10  1  0.21085900  0.21085900  0.42510300  1.0
  Si  Si11  1  0.78914100  0.78914100  0.57489700  1.0

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