MgSi

Traditional Materials TRA

MP-ID: mp-1073789 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

MgSi

MP-ID

mp-1073789

Elements

Sites

Density

2.2418

g/cm³

Volume

232.84

Å³

Cell a

6.1306

Cell b

6.1306

Cell c

11.0662

α Angle

75.42

β Angle

75.42

γ Angle

35.48

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
15.73	5.6329	2.3	(1,1,1)
16.61	5.3363	6.1	(0,0,2)
19.66	4.5149	17.6	(1,1,2)
19.67	4.5124	11.3	(1,1,-1)
25.03	3.5575	9.5	(0,0,3)
25.11	3.5464	1.8	(1,0,0)
25.80	3.4526	3.0	(1,0,1)
25.86	3.4453	1.4	(1,1,-2)
27.15	3.2846	2.2	(1,0,-1)
29.05	3.0739	30.9	(1,0,2)
30.62	2.9195	6.7	(2,2,1)
31.43	2.8464	12.5	(1,0,-2)
31.77	2.8164	6.6	(2,2,2)
31.78	2.8156	5.1	(2,2,0)
33.14	2.7035	12.0	(1,1,4)
33.15	2.7023	1.6	(1,1,-3)
33.30	2.6903	28.0	(2,1,1)
33.59	2.6681	37.1	(0,0,4)
33.85	2.6483	39.9	(2,1,0)
34.18	2.6231	75.8	(1,0,3)
34.90	2.5708	100.0	(2,1,2)
35.03	2.5619	12.1	(2,2,3)
35.04	2.5606	10.2	(2,2,-1)
36.45	2.4652	43.5	(2,1,-1)

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Energy Properties

Formation Energy/atom

0.10525

eV/atom

Energy/atom

-3.42265

eV/atom

Energy above Hull

0.1867

eV/atom

Uncorrected Energy

-3.4581

eV/atom

Volume/atom

19.40

Å³

c/a Ratio

1.8051

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

0.710

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (2)

aaacjcmz aaadefuc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073789

Reference Citation

The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073789, 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

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Raw CIF Data

# generated using pymatgen
data_MgSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13060281
_cell_length_b   6.13060281
_cell_length_c   11.06620499
_cell_angle_alpha   75.41640985
_cell_angle_beta   75.41640985
_cell_angle_gamma   35.48475235
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi
_chemical_formula_sum   'Mg6 Si6'
_cell_volume   232.84358628
_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  0.29920700  0.29920700  0.85900900  1.0
  Mg  Mg1  1  0.84965600  0.84965600  0.41040800  1.0
  Mg  Mg2  1  0.42651300  0.42651300  0.16606400  1.0
  Mg  Mg3  1  0.70079300  0.70079300  0.14099100  1.0
  Mg  Mg4  1  0.15034400  0.15034400  0.58959200  1.0
  Mg  Mg5  1  0.57348700  0.57348700  0.83393600  1.0
  Si  Si6  1  0.91052700  0.91052700  0.97394300  1.0
  Si  Si7  1  0.18909600  0.18909600  0.33836300  1.0
  Si  Si8  1  0.81090400  0.81090400  0.66163700  1.0
  Si  Si9  1  0.45207200  0.45207200  0.61422300  1.0
  Si  Si10  1  0.08947300  0.08947300  0.02605700  1.0
  Si  Si11  1  0.54792800  0.54792800  0.38577700  1.0

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