MgSi

Traditional Materials TRA

MP-ID: mp-1073794 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

MgSi

MP-ID

mp-1073794

Elements

Sites

Density

2.2689

g/cm³

Volume

230.06

Å³

Cell a

3.6143

Cell b

5.1869

Cell c

12.3757

α Angle

82.57

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/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
17.82	4.9787	1.1	(0,1,1)
19.56	4.5389	12.4	(0,1,-1)
21.05	4.2195	10.1	(0,1,2)
21.73	4.0906	5.8	(0,0,3)
31.65	2.8274	2.7	(1,1,-1)
32.62	2.7450	9.3	(1,1,2)
33.07	2.7085	100.0	(1,0,3)
34.64	2.5897	5.1	(1,1,-2)
34.70	2.5850	1.9	(0,2,1)
34.89	2.5717	1.1	(0,2,0)
35.97	2.4966	13.3	(0,1,-4)
36.08	2.4893	22.0	(0,2,2)
36.13	2.4859	13.9	(1,1,3)
36.62	2.4541	21.0	(0,2,-1)
38.55	2.3356	20.0	(0,1,5)
38.88	2.3163	1.2	(0,2,3)
38.88	2.3161	15.9	(1,1,-3)
40.78	2.2129	5.4	(1,1,4)
42.83	2.1115	4.3	(0,1,-5)
43.02	2.1026	1.7	(1,2,1)
43.17	2.0954	2.7	(1,2,0)
44.09	2.0542	13.1	(1,1,-4)
44.18	2.0501	35.1	(1,2,2)
44.29	2.0453	1.2	(0,0,6)

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Energy Properties

Formation Energy/atom

0.01766

eV/atom

Energy/atom

-3.51023

eV/atom

Energy above Hull

0.0991

eV/atom

Uncorrected Energy

-3.5457

eV/atom

Volume/atom

19.17

Å³

c/a Ratio

3.4241

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0037

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.500

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.768

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (2)

aaacjcnb aaadxdmk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073794

Reference Citation

The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073794, 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_MgSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61430700
_cell_length_b   5.18689100
_cell_length_c   12.37572903
_cell_angle_alpha   82.56841319
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi
_chemical_formula_sum   'Mg6 Si6'
_cell_volume   230.05913030
_cell_formula_units_Z   6
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  0.75000000  0.25534400  0.05480900  1.0
  Mg  Mg1  1  0.75000000  0.42709400  0.38706700  1.0
  Mg  Mg2  1  0.25000000  0.57290600  0.61293300  1.0
  Mg  Mg3  1  0.75000000  0.03292200  0.72084000  1.0
  Mg  Mg4  1  0.25000000  0.96707800  0.27916000  1.0
  Mg  Mg5  1  0.25000000  0.74465600  0.94519100  1.0
  Si  Si6  1  0.25000000  0.26015300  0.87444700  1.0
  Si  Si7  1  0.25000000  0.10616300  0.53808400  1.0
  Si  Si8  1  0.25000000  0.48336400  0.20733000  1.0
  Si  Si9  1  0.75000000  0.73984700  0.12555300  1.0
  Si  Si10  1  0.75000000  0.51663600  0.79267000  1.0
  Si  Si11  1  0.75000000  0.89383700  0.46191600  1.0

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