MgSi2

Traditional Materials TRA

MP-ID: mp-1073359 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073359

Elements

Sites

Density

2.4898

g/cm³

Volume

214.69

Å³

Cell a

5.6375

Cell b

5.6375

Cell c

11.1372

α Angle

73.81

β Angle

73.81

γ Angle

39.42

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
16.67	5.3188	2.9	(0,0,2)
17.00	5.2150	3.3	(1,1,1)
17.50	5.0692	3.0	(1,1,0)
20.31	4.3728	11.5	(1,1,2)
25.01	3.5605	1.5	(1,0,0)
25.11	3.5459	4.8	(0,0,3)
25.54	3.4873	4.0	(1,0,1)
27.23	3.2754	18.8	(1,0,-1)
27.67	3.2236	9.4	(1,1,-2)
28.68	3.1122	3.1	(1,0,2)
31.66	2.8260	30.1	(1,0,-2)
33.70	2.6594	52.2	(0,0,4)
33.77	2.6543	18.2	(1,0,3)
33.84	2.6488	3.2	(2,2,1)
34.39	2.6075	8.1	(2,2,2)
34.63	2.5900	73.4	(2,1,1)
34.91	2.5700	17.8	(1,1,-3)
35.42	2.5346	17.4	(2,2,0)
35.54	2.5261	100.0	(2,1,0)
35.82	2.5070	12.1	(2,1,2)
36.99	2.4304	1.1	(2,2,3)
37.62	2.3912	24.3	(1,0,-3)
38.41	2.3439	12.1	(2,1,-1)
38.89	2.3158	1.2	(2,2,-1)

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Energy Properties

Formation Energy/atom

0.17159

eV/atom

Energy/atom

-3.98878

eV/atom

Energy above Hull

0.2259

eV/atom

Uncorrected Energy

-4.0361

eV/atom

Volume/atom

17.89

Å³

c/a Ratio

1.9756

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0025

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.552

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjbwa aaaeakxb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073359

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073359, 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   5.63752237
_cell_length_b   5.63752237
_cell_length_c   11.13719274
_cell_angle_alpha   73.81264803
_cell_angle_beta   73.81264803
_cell_angle_gamma   39.42111467
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   214.68760531
_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  0.21226900  0.21226900  0.29382700  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.78773100  0.78773100  0.70617300  1.0
  Mg  Mg3  1  0.50000000  0.50000000  0.00000000  1.0
  Si  Si4  1  0.18445900  0.18445900  0.54749700  1.0
  Si  Si5  1  0.55473200  0.55473200  0.23115000  1.0
  Si  Si6  1  0.76666500  0.76666500  0.06837200  1.0
  Si  Si7  1  0.08483000  0.08483000  0.78227300  1.0
  Si  Si8  1  0.91517000  0.91517000  0.21772700  1.0
  Si  Si9  1  0.81554100  0.81554100  0.45250300  1.0
  Si  Si10  1  0.44526800  0.44526800  0.76885000  1.0
  Si  Si11  1  0.23333500  0.23333500  0.93162800  1.0

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