MgSi

Traditional Materials TRA

MP-ID: mp-1073700 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

MgSi

MP-ID

mp-1073700

Elements

Sites

Density

2.2948

g/cm³

Volume

227.46

Å³

Cell a

6.1804

Cell b

6.1804

Cell c

9.9753

α Angle

84.90

β Angle

84.90

γ Angle

36.84

Space Group

Point Group

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
15.18	5.8379	3.9	(1,1,0)
17.86	4.9657	11.4	(0,0,2)
18.34	4.8387	3.9	(1,1,-1)
22.39	3.9705	9.8	(1,1,2)
24.60	3.6189	5.6	(1,1,-2)
25.41	3.5049	3.0	(1,0,1)
25.92	3.4373	2.6	(1,0,-1)
29.75	3.0030	1.3	(1,1,3)
30.53	2.9277	4.5	(1,0,-2)
30.63	2.9190	2.2	(2,2,0)
31.12	2.8743	3.3	(2,2,1)
32.31	2.7705	3.5	(1,1,-3)
32.48	2.7570	33.7	(2,1,0)
33.14	2.7031	100.0	(2,1,1)
34.14	2.6262	3.4	(2,2,2)
34.33	2.6122	50.2	(2,1,-1)
35.84	2.5056	28.3	(1,0,3)
36.18	2.4829	32.8	(0,0,4)
36.20	2.4813	32.2	(2,1,2)
36.95	2.4327	39.9	(1,0,-3)
37.16	2.4193	5.0	(2,2,-2)
38.03	2.3660	22.0	(1,1,4)
38.38	2.3452	26.5	(2,1,-2)
39.19	2.2989	21.2	(2,2,3)

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Energy Properties

Formation Energy/atom

0.11148

eV/atom

Energy/atom

-3.41642

eV/atom

Energy above Hull

0.1929

eV/atom

Uncorrected Energy

-3.4519

eV/atom

Volume/atom

18.96

Å³

c/a Ratio

1.6140

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0076

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

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

0.706

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (2)

aaacjckb aaaefxpj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073700

Reference Citation

The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073700, 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   6.18038917
_cell_length_b   6.18038917
_cell_length_c   9.97534005
_cell_angle_alpha   84.90070369
_cell_angle_beta   84.90070369
_cell_angle_gamma   36.84162516
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi
_chemical_formula_sum   'Mg6 Si6'
_cell_volume   227.46288761
_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  0.50793000  0.50793000  0.83862700  1.0
  Mg  Mg1  1  0.60001000  0.60001000  0.13084800  1.0
  Mg  Mg2  1  0.98818200  0.98818200  0.34469500  1.0
  Mg  Mg3  1  0.19008100  0.19008100  0.66705400  1.0
  Mg  Mg4  1  0.31081400  0.31081400  0.15623000  1.0
  Mg  Mg5  1  0.79869500  0.79869500  0.87462700  1.0
  Si  Si6  1  0.54723100  0.54723100  0.56556800  1.0
  Si  Si7  1  0.31079600  0.31079600  0.43065500  1.0
  Si  Si8  1  0.15182100  0.15182100  0.94554000  1.0
  Si  Si9  1  0.95764900  0.95764900  0.05560700  1.0
  Si  Si10  1  0.68996100  0.68996100  0.37002200  1.0
  Si  Si11  1  0.92094800  0.92094800  0.62046600  1.0

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