MgSi2

Traditional Materials TRA

MP-ID: mp-1073304 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073304

Elements

Sites

Density

2.2481

g/cm³

Volume

237.77

Å³

Cell a

3.7439

Cell b

6.6763

Cell c

9.7775

α Angle

76.63

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
9.30	9.5126	15.2	(0,0,1)
13.63	6.4954	12.3	(0,1,0)
14.63	6.0558	7.5	(0,1,1)
18.23	4.8657	46.9	(0,1,-1)
20.43	4.3463	4.9	(0,1,2)
25.57	3.4838	4.2	(1,0,1)
26.88	3.3170	20.9	(0,2,1)
27.46	3.2477	2.3	(0,2,0)
28.02	3.1844	27.9	(1,1,1)
28.14	3.1709	3.8	(0,0,3)
28.32	3.1511	7.3	(0,1,3)
29.50	3.0279	77.1	(0,2,2)
30.38	2.9418	57.5	(1,0,2)
31.09	2.8768	1.0	(0,2,-1)
31.54	2.8366	18.3	(1,1,2)
34.22	2.6206	3.7	(0,1,-3)
34.67	2.5875	2.5	(0,2,3)
35.25	2.5464	57.4	(1,1,-2)
36.63	2.4533	23.2	(1,2,0)
36.95	2.4329	24.4	(0,2,-2)
37.16	2.4196	74.9	(1,0,3)
37.30	2.4108	8.3	(1,1,3)
37.83	2.3781	21.8	(0,0,4)
38.23	2.3543	1.0	(1,2,2)

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Energy Properties

Formation Energy/atom

0.16979

eV/atom

Energy/atom

-3.99057

eV/atom

Energy above Hull

0.2241

eV/atom

Uncorrected Energy

-4.0379

eV/atom

Volume/atom

19.81

Å³

c/a Ratio

2.6116

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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

0.553

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjbue aaadxblk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073304

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073304, 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   3.74385700
_cell_length_b   6.67632400
_cell_length_c   9.77753972
_cell_angle_alpha   76.63043298
_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   237.76828700
_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  0.50000000  0.34015100  0.82499700  1.0
  Mg  Mg1  1  0.50000000  0.65984900  0.17500300  1.0
  Mg  Mg2  1  0.00000000  0.88546700  0.37980000  1.0
  Mg  Mg3  1  0.00000000  0.11453300  0.62020000  1.0
  Si  Si4  1  0.50000000  0.10626700  0.18473400  1.0
  Si  Si5  1  0.00000000  0.83800500  0.96517200  1.0
  Si  Si6  1  0.50000000  0.74687300  0.61435700  1.0
  Si  Si7  1  0.00000000  0.47590300  0.38244600  1.0
  Si  Si8  1  0.50000000  0.89373300  0.81526600  1.0
  Si  Si9  1  0.00000000  0.16199500  0.03482800  1.0
  Si  Si10  1  0.50000000  0.25312700  0.38564300  1.0
  Si  Si11  1  0.00000000  0.52409700  0.61755400  1.0

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