MgSi2

Traditional Materials TRA

MP-ID: mp-1073428 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073428

Elements

Sites

Density

2.3916

g/cm³

Volume

223.51

Å³

Cell a

5.5200

Cell b

5.5200

Cell c

12.1320

α Angle

70.48

β Angle

70.48

γ Angle

40.31

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
7.80	11.3376	32.1	(0,0,1)
15.63	5.6688	2.1	(0,0,2)
17.16	5.1669	15.5	(1,1,1)
18.32	4.8426	18.7	(1,1,0)
19.41	4.5724	3.0	(1,1,2)
22.38	3.9719	12.3	(1,1,-1)
23.54	3.7792	4.6	(0,0,3)
24.17	3.6819	6.1	(1,1,3)
25.15	3.5410	7.2	(1,0,0)
25.36	3.5126	2.4	(1,0,1)
27.35	3.2614	38.3	(1,0,-1)
27.92	3.1959	46.8	(1,0,2)
28.18	3.1672	7.4	(1,1,-2)
30.34	2.9456	4.9	(1,1,4)
31.48	2.8417	77.0	(1,0,-2)
31.57	2.8344	72.7	(0,0,4)
32.32	2.7701	13.7	(1,0,3)
34.72	2.5835	5.5	(2,2,2)
34.93	2.5687	6.8	(1,1,-3)
35.03	2.5614	4.5	(2,2,1)
35.14	2.5535	41.2	(2,1,1)
35.60	2.5217	44.3	(2,1,2)
36.25	2.4784	46.2	(2,2,3)
36.50	2.4616	61.7	(2,1,0)

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Energy Properties

Formation Energy/atom

0.16205

eV/atom

Energy/atom

-3.99832

eV/atom

Energy above Hull

0.2164

eV/atom

Uncorrected Energy

-4.0456

eV/atom

Volume/atom

18.63

Å³

c/a Ratio

2.1978

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0141

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

0.558

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjbzg aaadxwmb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073428

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073428, 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   5.52000944
_cell_length_b   5.52000944
_cell_length_c   12.13194711
_cell_angle_alpha   70.48150705
_cell_angle_beta   70.48150705
_cell_angle_gamma   40.31486534
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   223.50882834
_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  0.20740400  0.20740400  0.87611600  1.0
  Mg  Mg1  1  0.24331300  0.24331300  0.13413400  1.0
  Mg  Mg2  1  0.32255700  0.32255700  0.41712100  1.0
  Mg  Mg3  1  0.87534800  0.87534800  0.61888800  1.0
  Si  Si4  1  0.55243000  0.55243000  0.08749400  1.0
  Si  Si5  1  0.46019400  0.46019400  0.93182600  1.0
  Si  Si6  1  0.15973900  0.15973900  0.65277700  1.0
  Si  Si7  1  0.02459300  0.02459300  0.36235000  1.0
  Si  Si8  1  0.94690900  0.94690900  0.82151400  1.0
  Si  Si9  1  0.92876400  0.92876400  0.20827800  1.0
  Si  Si10  1  0.67483400  0.67483400  0.33566800  1.0
  Si  Si11  1  0.60192400  0.60192400  0.55406500  1.0

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