MgSi

Traditional Materials TRA

MP-ID: mp-1073777 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

MgSi

MP-ID

mp-1073777

Elements

Sites

Density

2.3068

g/cm³

Volume

226.28

Å³

Cell a

6.4232

Cell b

6.4232

Cell c

9.0058

α Angle

76.37

β Angle

76.37

γ Angle

38.98

Space Group

C2/m

Point Group

2/m

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
15.11	5.8629	14.6	(1,1,0)
15.97	5.5503	3.4	(1,1,1)
20.26	4.3842	4.7	(1,1,-1)
22.08	4.0252	27.8	(1,0,0)
28.87	3.0928	6.5	(1,0,2)
29.62	3.0157	5.4	(2,2,1)
30.49	2.9314	1.6	(2,2,0)
30.73	2.9097	1.8	(1,1,3)
30.76	2.9064	3.1	(2,1,1)
30.97	2.8879	3.0	(2,1,0)
31.52	2.8385	6.2	(1,0,-2)
32.26	2.7751	5.9	(2,2,2)
33.92	2.6429	100.0	(2,1,2)
34.47	2.6018	76.0	(2,1,-1)
34.63	2.5899	20.4	(2,2,-1)
36.55	2.4587	75.9	(1,0,3)
37.74	2.3834	10.0	(2,2,3)
37.83	2.3782	7.0	(1,1,-3)
39.73	2.2689	2.8	(2,1,3)
39.78	2.2659	73.5	(1,0,-3)
40.38	2.2339	2.8	(1,1,4)
40.53	2.2257	1.2	(2,1,-2)
41.18	2.1921	15.1	(2,2,-2)
42.17	2.1428	76.2	(1,-1,0)

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Energy Properties

Formation Energy/atom

0.04045

eV/atom

Energy/atom

-3.48744

eV/atom

Energy above Hull

0.1219

eV/atom

Uncorrected Energy

-3.5229

eV/atom

Volume/atom

18.86

Å³

c/a Ratio

1.4021

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

0.753

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (2)

aaacjcmd aaaecikw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073777

Reference Citation

The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073777, 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   6.42320762
_cell_length_b   6.42320762
_cell_length_c   9.00579071
_cell_angle_alpha   76.36537653
_cell_angle_beta   76.36537653
_cell_angle_gamma   38.97551544
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi
_chemical_formula_sum   'Mg6 Si6'
_cell_volume   226.28076310
_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  0.35613200  0.35613200  0.50802700  1.0
  Mg  Mg1  1  0.25180700  0.25180700  0.16606500  1.0
  Mg  Mg2  1  0.46989100  0.46989100  0.83192500  1.0
  Mg  Mg3  1  0.74819300  0.74819300  0.83393500  1.0
  Mg  Mg4  1  0.53010900  0.53010900  0.16807500  1.0
  Mg  Mg5  1  0.64386800  0.64386800  0.49197300  1.0
  Si  Si6  1  0.95868100  0.95868100  0.63527900  1.0
  Si  Si7  1  0.89461800  0.89461800  0.02755700  1.0
  Si  Si8  1  0.04131900  0.04131900  0.36472100  1.0
  Si  Si9  1  0.85610100  0.85610100  0.30168200  1.0
  Si  Si10  1  0.14389900  0.14389900  0.69831800  1.0
  Si  Si11  1  0.10538200  0.10538200  0.97244300  1.0

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