MgSi2

Traditional Materials TRA

MP-ID: mp-1073315 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073315

Elements

Sites

Density

2.5769

g/cm³

Volume

207.44

Å³

Cell a

5.1427

Cell b

5.1427

Cell c

10.5381

α Angle

72.26

β Angle

72.26

γ Angle

52.30

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
8.92	9.9125	7.8	(0,0,1)
17.90	4.9563	1.4	(0,0,2)
19.33	4.5911	4.5	(1,1,1)
20.45	4.3422	5.2	(1,1,0)
25.19	3.5359	5.2	(1,0,-1)
26.26	3.3931	9.0	(1,0,2)
26.98	3.3042	2.5	(0,0,3)
32.26	2.7750	13.6	(1,0,3)
35.08	2.5583	17.2	(1,1,4)
36.25	2.4781	36.8	(0,0,4)
37.87	2.3758	2.7	(1,0,-3)
39.12	2.3026	51.7	(2,1,3)
39.25	2.2956	5.8	(2,2,2)
39.35	2.2895	4.2	(2,2,1)
39.62	2.2750	11.4	(1,0,4)
39.77	2.2666	55.5	(1,-1,0)
40.53	2.2259	100.0	(2,1,-1)
41.28	2.1868	6.0	(2,2,3)
45.23	2.0048	4.1	(2,2,4)
47.87	1.9003	5.0	(1,0,5)
48.05	1.8933	1.5	(1,1,-4)
50.32	1.8133	1.7	(2,1,5)
50.74	1.7994	4.4	(2,2,5)
54.05	1.6966	9.2	(2,0,4)

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Energy Properties

Formation Energy/atom

0.21856

eV/atom

Energy/atom

-3.94181

eV/atom

Energy above Hull

0.2729

eV/atom

Uncorrected Energy

-3.9891

eV/atom

Volume/atom

17.29

Å³

c/a Ratio

2.0491

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0206

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

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

0.521

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjbum aaadxvvj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073315

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073315, 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   5.14273350
_cell_length_b   5.14273350
_cell_length_c   10.53809818
_cell_angle_alpha   72.26130501
_cell_angle_beta   72.26130501
_cell_angle_gamma   52.30279794
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   207.43718303
_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  0.42571400  0.42571400  0.73699700  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.00000000  1.0
  Mg  Mg2  1  0.57428600  0.57428600  0.26300300  1.0
  Mg  Mg3  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si4  1  0.82138700  0.82138700  0.97192000  1.0
  Si  Si5  1  0.72930900  0.72930900  0.74312900  1.0
  Si  Si6  1  0.31001400  0.31001400  0.47972400  1.0
  Si  Si7  1  0.27069100  0.27069100  0.25687100  1.0
  Si  Si8  1  0.10568500  0.10568500  0.82257900  1.0
  Si  Si9  1  0.17861300  0.17861300  0.02808000  1.0
  Si  Si10  1  0.89431500  0.89431500  0.17742100  1.0
  Si  Si11  1  0.68998600  0.68998600  0.52027600  1.0

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