MgSi

Traditional Materials TRA

MP-ID: mp-1073859 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgSi

MP-ID

mp-1073859

Elements

Sites

Density

2.3868

g/cm³

Volume

218.70

Å³

Cell a

4.9997

Cell b

5.0317

Cell c

9.2066

α Angle

94.49

β Angle

95.07

γ Angle

107.49

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
9.70	9.1147	1.8	(0,0,1)
18.60	4.7698	9.6	(0,1,0)
18.74	4.7354	1.5	(1,0,0)
19.48	4.5573	2.9	(0,0,2)
20.04	4.4316	1.4	(0,1,-1)
21.96	4.0467	3.4	(0,1,1)
25.48	3.4956	1.2	(1,0,-2)
28.54	3.1273	1.0	(0,1,2)
28.74	3.1062	6.8	(1,0,2)
30.44	2.9366	5.2	(1,1,0)
33.17	2.7011	3.7	(0,1,-3)
33.35	2.6868	6.7	(1,1,1)
33.91	2.6439	1.0	(1,1,-2)
36.56	2.4575	3.4	(1,-2,0)
36.78	2.4434	1.4	(2,-1,0)
36.88	2.4373	100.0	(1,-1,-3)
36.99	2.4305	4.1	(1,0,3)
37.13	2.4211	89.6	(1,-1,3)
37.40	2.4048	5.4	(1,-2,1)
37.48	2.3993	1.0	(2,-1,-1)
37.72	2.3849	16.3	(0,2,0)
37.93	2.3722	59.5	(0,2,-1)
38.00	2.3677	7.7	(2,0,0)
38.13	2.3602	75.9	(2,0,-1)

Get direct link

Energy Properties

Formation Energy/atom

0.16926

eV/atom

Energy/atom

-3.35864

eV/atom

Energy above Hull

0.2507

eV/atom

Uncorrected Energy

-3.3941

eV/atom

Volume/atom

18.22

Å³

c/a Ratio

1.8414

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0032

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.667

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (2)

aaacjcpn aaaeafgk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073859

Reference Citation

The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073859, 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   4.99970500
_cell_length_b   5.03169189
_cell_length_c   9.20659209
_cell_angle_alpha   94.48600898
_cell_angle_beta   95.06898822
_cell_angle_gamma   107.49067624
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi
_chemical_formula_sum   'Mg6 Si6'
_cell_volume   218.69565105
_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  0.46390500  0.74546200  0.83187400  1.0
  Mg  Mg1  1  0.10907700  0.34043400  0.16718600  1.0
  Mg  Mg2  1  0.17296800  0.89679300  0.37065100  1.0
  Mg  Mg3  1  0.90246900  0.67882300  0.62984300  1.0
  Mg  Mg4  1  0.59538200  0.86044200  0.16669700  1.0
  Mg  Mg5  1  0.99784200  0.21945500  0.83297000  1.0
  Si  Si6  1  0.46190700  0.20369800  0.68697800  1.0
  Si  Si7  1  0.79588200  0.11867300  0.50039100  1.0
  Si  Si8  1  0.57767500  0.32817100  0.99751600  1.0
  Si  Si9  1  0.00851000  0.75945000  0.99875200  1.0
  Si  Si10  1  0.28184200  0.45979300  0.50142100  1.0
  Si  Si11  1  0.63235800  0.38875400  0.31560200  1.0

Get direct link