MgSi

Traditional Materials TRA

MP-ID: mp-1073864 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MgSi

MP-ID

mp-1073864

Elements

Sites

Density

2.3044

g/cm³

Volume

453.03

Å³

Cell a

5.3313

Cell b

6.2288

Cell c

14.2864

α Angle

100.82

β Angle

88.55

γ Angle

103.50

Space Group

P-1

Point Group

-1

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
12.62	7.0150	1.1	(0,0,2)
14.89	5.9500	5.9	(0,1,0)
17.24	5.1430	8.8	(0,1,1)
17.65	5.0246	2.0	(0,1,-2)
18.98	4.6767	2.0	(0,0,3)
20.15	4.4063	7.4	(1,-1,1)
21.11	4.2079	2.7	(1,0,-2)
21.31	4.1693	1.8	(0,1,2)
21.51	4.1304	19.0	(1,0,2)
22.28	3.9904	2.4	(1,-1,2)
25.28	3.5230	3.4	(1,1,0)
25.39	3.5075	3.3	(0,0,4)
25.40	3.5062	1.9	(1,0,-3)
26.87	3.3174	1.6	(1,1,-2)
26.99	3.3039	2.8	(0,1,-4)
29.34	3.0439	4.0	(1,-1,-3)
29.51	3.0274	5.1	(0,2,-1)
29.76	3.0026	1.7	(1,1,2)
29.80	2.9981	2.2	(1,1,-3)
30.36	2.9439	19.4	(0,2,-2)
30.43	2.9377	4.2	(1,-1,4)
30.53	2.9277	15.7	(1,-2,1)
31.44	2.8458	2.7	(1,-2,2)
31.89	2.8060	3.0	(0,0,5)

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Energy Properties

Formation Energy/atom

0.09764

eV/atom

Energy/atom

-3.43026

eV/atom

Energy above Hull

0.1791

eV/atom

Uncorrected Energy

-3.4658

eV/atom

Volume/atom

18.88

Å³

c/a Ratio

2.6797

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

0.715

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (2)

aaacjcrs aaadzplp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073864

Reference Citation

The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073864, 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   5.33127300
_cell_length_b   6.22879672
_cell_length_c   14.28634748
_cell_angle_alpha   100.81517776
_cell_angle_beta   88.55474164
_cell_angle_gamma   103.49596333
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi
_chemical_formula_sum   'Mg12 Si12'
_cell_volume   453.03275065
_cell_formula_units_Z   12
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  0.12693000  0.60139000  0.26384200  1.0
  Mg  Mg1  1  0.36631000  0.69327400  0.58026200  1.0
  Mg  Mg2  1  0.71110900  0.66885600  0.94389200  1.0
  Mg  Mg3  1  0.06970600  0.09884600  0.26922700  1.0
  Mg  Mg4  1  0.34882700  0.21630300  0.61900800  1.0
  Mg  Mg5  1  0.76559300  0.17191400  0.92263900  1.0
  Mg  Mg6  1  0.63369000  0.30672600  0.41973800  1.0
  Mg  Mg7  1  0.93029400  0.90115400  0.73077300  1.0
  Mg  Mg8  1  0.23440700  0.82808600  0.07736100  1.0
  Mg  Mg9  1  0.65117300  0.78369700  0.38099200  1.0
  Mg  Mg10  1  0.87307000  0.39861000  0.73615800  1.0
  Mg  Mg11  1  0.28889100  0.33114400  0.05610800  1.0
  Si  Si12  1  0.54421300  0.99588400  0.23607700  1.0
  Si  Si13  1  0.81804400  0.10719700  0.56618000  1.0
  Si  Si14  1  0.19337700  0.96825700  0.90425400  1.0
  Si  Si15  1  0.55054200  0.40209800  0.23780900  1.0
  Si  Si16  1  0.87468500  0.71086600  0.54275600  1.0
  Si  Si17  1  0.18508300  0.54519700  0.90069400  1.0
  Si  Si18  1  0.12531500  0.28913400  0.45724400  1.0
  Si  Si19  1  0.45578700  0.00411600  0.76392300  1.0
  Si  Si20  1  0.81491700  0.45480300  0.09930600  1.0
  Si  Si21  1  0.18195600  0.89280300  0.43382000  1.0
  Si  Si22  1  0.44945800  0.59790200  0.76219100  1.0
  Si  Si23  1  0.80662300  0.03174300  0.09574600  1.0

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