MgSi2

Traditional Materials TRA

MP-ID: mp-1073669 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073669

Elements

Sites

Density

2.6547

g/cm³

Volume

201.35

Å³

Cell a

3.7117

Cell b

5.8084

Cell c

9.3491

α Angle

87.41

β Angle

90.00

γ Angle

90.00

Space Group

P2/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
9.47	9.3395	6.0	(0,0,1)
15.27	5.8025	5.3	(0,1,0)
23.91	3.7212	2.6	(0,1,2)
30.37	2.9434	5.5	(1,1,-1)
33.27	2.6930	1.2	(0,1,-3)
34.92	2.5693	11.7	(1,1,-2)
35.69	2.5159	1.6	(0,2,2)
37.71	2.3852	100.0	(1,0,3)
39.42	2.2858	96.7	(1,2,0)
40.28	2.2388	1.7	(1,2,1)
41.43	2.1797	1.5	(1,1,-3)
41.58	2.1721	42.2	(0,2,3)
42.38	2.1329	6.1	(0,1,-4)
43.60	2.0761	22.9	(0,2,-3)
45.92	1.9764	5.3	(1,0,4)
48.06	1.8931	4.2	(1,1,4)
48.50	1.8772	2.1	(0,3,-1)
48.96	1.8606	1.8	(0,2,4)
49.09	1.8559	28.1	(2,0,0)
51.33	1.7800	3.2	(0,2,-4)
51.99	1.7590	3.5	(0,3,-2)
52.11	1.7550	3.2	(0,1,-5)
53.42	1.7152	1.7	(1,3,0)
53.96	1.6992	1.9	(1,3,1)

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Energy Properties

Formation Energy/atom

0.28432

eV/atom

Energy/atom

-3.87605

eV/atom

Energy above Hull

0.3386

eV/atom

Uncorrected Energy

-3.9234

eV/atom

Volume/atom

16.78

Å³

c/a Ratio

2.5188

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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)

aaacjcih aaaeaidj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073669

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073669, 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   3.71170300
_cell_length_b   5.80842100
_cell_length_c   9.34910268
_cell_angle_alpha   87.40521600
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   201.35189524
_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  0.00000000  0.25287800  0.84320200  1.0
  Mg  Mg1  1  0.00000000  0.74712200  0.15679800  1.0
  Mg  Mg2  1  0.50000000  0.46250800  0.34512000  1.0
  Mg  Mg3  1  0.50000000  0.53749200  0.65488000  1.0
  Si  Si4  1  0.00000000  0.24851000  0.14538200  1.0
  Si  Si5  1  0.50000000  0.50000000  0.00000000  1.0
  Si  Si6  1  0.00000000  0.80558000  0.45552000  1.0
  Si  Si7  1  0.50000000  0.00337300  0.30427700  1.0
  Si  Si8  1  0.00000000  0.75149000  0.85461800  1.0
  Si  Si9  1  0.50000000  0.00000000  0.00000000  1.0
  Si  Si10  1  0.00000000  0.19442000  0.54448000  1.0
  Si  Si11  1  0.50000000  0.99662700  0.69572300  1.0

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