MgSi

Traditional Materials TRA

MP-ID: mp-1073686 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgSi

MP-ID

mp-1073686

Elements

Sites

Density

2.3244

g/cm³

Volume

224.56

Å³

Cell a

4.3904

Cell b

5.4018

Cell c

10.2153

α Angle

92.37

β Angle

91.03

γ Angle

111.83

Space Group

Point Group

Crystal System

Triclinic

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
8.67	10.2000	14.2	(0,0,1)
17.39	5.1000	5.2	(0,0,2)
20.15	4.4061	19.2	(0,1,1)
23.22	3.8303	2.8	(1,0,-1)
23.81	3.7365	9.2	(1,0,1)
24.03	3.7035	2.6	(1,-1,1)
24.13	3.6888	8.4	(1,-1,-1)
24.26	3.6693	3.5	(0,1,-2)
25.57	3.4843	18.0	(0,1,2)
27.53	3.2400	9.5	(1,0,-2)
28.43	3.1396	6.6	(1,-1,2)
28.53	3.1282	1.4	(1,0,2)
28.59	3.1217	2.1	(1,-1,-2)
33.12	2.7044	60.6	(1,1,0)
33.73	2.6576	5.9	(1,0,-3)
34.34	2.6114	61.4	(1,-2,0)
34.65	2.5888	5.4	(1,-1,3)
34.76	2.5812	6.0	(1,1,1)
34.86	2.5737	66.5	(1,-1,-3)
34.98	2.5651	67.9	(1,0,3)
35.19	2.5500	18.7	(0,0,4)
35.21	2.5487	4.9	(1,-2,1)
35.76	2.5113	3.8	(1,-2,-1)
35.86	2.5039	6.5	(0,2,0)

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Energy Properties

Formation Energy/atom

0.10170

eV/atom

Energy/atom

-3.42620

eV/atom

Energy above Hull

0.1832

eV/atom

Uncorrected Energy

-3.4617

eV/atom

Volume/atom

18.71

Å³

c/a Ratio

2.3268

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

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

0.712

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (2)

aaacjcjq aaadavcv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073686

Reference Citation

The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073686, 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   4.39039200
_cell_length_b   5.40182431
_cell_length_c   10.21534273
_cell_angle_alpha   92.36507425
_cell_angle_beta   91.03316828
_cell_angle_gamma   111.82821015
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi
_chemical_formula_sum   'Mg6 Si6'
_cell_volume   224.56131214
_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  0.31569400  0.74144400  0.90521300  1.0
  Mg  Mg1  1  0.57689700  0.26439300  0.09409000  1.0
  Mg  Mg2  1  0.92281400  0.08316300  0.34320000  1.0
  Mg  Mg3  1  0.84549200  0.91704400  0.65565200  1.0
  Mg  Mg4  1  0.25617100  0.65507300  0.20568900  1.0
  Mg  Mg5  1  0.63416700  0.35054300  0.79400700  1.0
  Si  Si6  1  0.20142300  0.51221400  0.64797400  1.0
  Si  Si7  1  0.22541400  0.76388300  0.46241700  1.0
  Si  Si8  1  0.04164600  0.15125700  0.91264900  1.0
  Si  Si9  1  0.84305500  0.84767900  0.08686800  1.0
  Si  Si10  1  0.67194700  0.48969000  0.35534600  1.0
  Si  Si11  1  0.46515100  0.22361900  0.53679400  1.0

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