MgSi

Traditional Materials TRA

MP-ID: mp-1073862 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MgSi

MP-ID

mp-1073862

Elements

Sites

Density

2.3021

g/cm³

Volume

226.74

Å³

Cell a

5.3870

Cell b

5.6386

Cell c

8.5766

α Angle

100.86

β Angle

103.17

γ Angle

110.68

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
17.60	5.0401	1.3	(0,1,0)
17.83	4.9757	7.9	(0,1,-1)
18.35	4.8360	14.9	(1,0,-1)
18.59	4.7741	6.2	(1,0,0)
22.96	3.8732	13.2	(1,-1,1)
23.50	3.7862	2.0	(0,1,1)
24.02	3.7054	3.8	(0,1,-2)
24.61	3.6176	1.6	(1,0,1)
30.64	2.9174	4.3	(1,1,-2)
32.59	2.7475	3.5	(1,-2,0)
32.88	2.7239	3.6	(1,0,-3)
32.99	2.7152	17.4	(1,-2,1)
33.12	2.7047	1.5	(0,1,-3)
33.58	2.6692	59.5	(1,0,2)
33.70	2.6596	91.8	(0,0,3)
33.87	2.6468	22.1	(2,-1,-1)
34.00	2.6370	100.0	(0,2,-1)
34.26	2.6171	18.6	(2,-1,0)
35.63	2.5200	3.1	(0,2,0)
36.01	2.4944	16.9	(1,-2,-1)
36.10	2.4878	5.8	(0,2,-2)
36.44	2.4654	17.8	(1,1,-3)
37.09	2.4237	22.2	(1,-2,2)
37.17	2.4190	29.6	(2,-1,-2)

Get direct link

Energy Properties

Formation Energy/atom

0.06962

eV/atom

Energy/atom

-3.45827

eV/atom

Energy above Hull

0.1511

eV/atom

Uncorrected Energy

-3.4938

eV/atom

Volume/atom

18.89

Å³

c/a Ratio

1.5921

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0124

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

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

0.733

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (2)

aaacjcpk aaadxoiy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073862

Reference Citation

The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073862, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_MgSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38703900
_cell_length_b   5.63861965
_cell_length_c   8.57655593
_cell_angle_alpha   100.86154729
_cell_angle_beta   103.17223178
_cell_angle_gamma   110.68306406
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi
_chemical_formula_sum   'Mg6 Si6'
_cell_volume   226.73659593
_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  0.48340400  0.03123100  0.69160700  1.0
  Mg  Mg1  1  0.75918500  0.80872100  0.04081200  1.0
  Mg  Mg2  1  0.51659600  0.96876900  0.30839300  1.0
  Mg  Mg3  1  0.16395500  0.39860900  0.36115600  1.0
  Mg  Mg4  1  0.24081500  0.19127900  0.95918800  1.0
  Mg  Mg5  1  0.83604500  0.60139100  0.63884400  1.0
  Si  Si6  1  0.95726100  0.11726700  0.61411600  1.0
  Si  Si7  1  0.81903500  0.31967000  0.02450800  1.0
  Si  Si8  1  0.18096500  0.68033000  0.97549200  1.0
  Si  Si9  1  0.34509100  0.53313300  0.73225200  1.0
  Si  Si10  1  0.04273900  0.88273300  0.38588400  1.0
  Si  Si11  1  0.65490900  0.46686700  0.26774800  1.0

Get direct link