MgSi

Traditional Materials TRA

MP-ID: mp-1100455 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MgSi

MP-ID

mp-1100455

Elements

Sites

Density

2.2898

g/cm³

Volume

227.95

Å³

Cell a

4.3852

Cell b

6.3122

Cell c

8.9570

α Angle

104.03

β Angle

88.28

γ Angle

108.40

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
15.26	5.8062	21.0	(0,1,0)
16.15	5.4889	3.6	(0,1,-1)
20.39	4.3565	7.5	(0,1,1)
21.38	4.1558	15.7	(1,0,0)
21.99	4.0418	20.9	(1,-1,0)
28.28	3.1555	9.6	(1,-1,2)
29.96	2.9823	10.0	(0,2,-1)
30.16	2.9628	2.9	(1,1,0)
30.26	2.9535	2.7	(1,1,-1)
30.53	2.9284	5.2	(1,0,2)
30.80	2.9031	3.1	(0,2,0)
30.97	2.8879	2.6	(0,1,-3)
32.05	2.7928	3.6	(1,-1,-2)
32.63	2.7445	9.7	(0,2,-2)
33.50	2.6751	46.3	(1,1,1)
33.77	2.6545	87.1	(1,1,-2)
33.97	2.6392	46.8	(1,-2,2)
34.91	2.5698	28.3	(0,2,1)
35.20	2.5497	60.4	(1,-2,-1)
35.91	2.5010	75.9	(1,-1,3)
36.95	2.4327	33.2	(1,0,-3)
38.01	2.3676	9.4	(0,1,3)
38.14	2.3593	11.6	(0,2,-3)
38.82	2.3199	45.3	(1,0,3)

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Energy Properties

Formation Energy/atom

0.03641

eV/atom

Energy/atom

-3.49148

eV/atom

Energy above Hull

0.1179

eV/atom

Uncorrected Energy

-3.5270

eV/atom

Volume/atom

19.00

Å³

c/a Ratio

2.0426

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

0.756

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (1)

aaadchbo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1100455

Reference Citation

The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1100455, 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   4.38520600
_cell_length_b   6.31219930
_cell_length_c   8.95700545
_cell_angle_alpha   104.02945269
_cell_angle_beta   88.28335278
_cell_angle_gamma   108.39506753
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi
_chemical_formula_sum   'Mg6 Si6'
_cell_volume   227.95445392
_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  0.83020600  0.71542700  0.99288100  1.0
  Mg  Mg1  1  0.74630700  0.51141500  0.33231800  1.0
  Mg  Mg2  1  0.94984300  0.92707300  0.66883200  1.0
  Mg  Mg3  1  0.25369300  0.48858500  0.66768200  1.0
  Mg  Mg4  1  0.05015700  0.07292700  0.33116800  1.0
  Mg  Mg5  1  0.16979400  0.28457300  0.00711900  1.0
  Si  Si6  1  0.42572700  0.92026600  0.86691000  1.0
  Si  Si7  1  0.38903500  0.79030800  0.47243000  1.0
  Si  Si8  1  0.57427300  0.07973400  0.13309000  1.0
  Si  Si9  1  0.31788900  0.71511700  0.19780200  1.0
  Si  Si10  1  0.68211100  0.28488300  0.80219800  1.0
  Si  Si11  1  0.61096500  0.20969200  0.52757000  1.0

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