MgSi

Traditional Materials TRA

MP-ID: mp-1073688 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MgSi

MP-ID

mp-1073688

Elements

Sites

Density

2.4040

g/cm³

Volume

217.13

Å³

Cell a

4.5672

Cell b

5.4641

Cell c

9.5797

α Angle

93.85

β Angle

94.54

γ Angle

113.58

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
9.32	9.4935	10.8	(0,0,1)
18.69	4.7468	5.6	(0,0,2)
19.21	4.6194	3.8	(0,1,-1)
21.03	4.2249	8.1	(0,1,1)
23.30	3.8175	3.5	(1,-1,-1)
24.35	3.6558	1.3	(1,0,1)
24.47	3.6377	1.1	(0,1,-2)
27.33	3.2636	3.9	(0,1,2)
28.20	3.1645	4.4	(0,0,3)
30.17	2.9619	1.3	(1,0,2)
31.82	2.8120	14.1	(0,1,-3)
33.23	2.6960	1.6	(1,1,0)
33.31	2.6898	12.4	(1,1,-1)
33.54	2.6719	13.0	(1,0,-3)
33.59	2.6680	12.0	(1,-2,0)
35.21	2.5487	6.0	(0,1,3)
35.31	2.5417	17.7	(1,-1,-3)
35.82	2.5068	4.6	(1,1,1)
36.04	2.4919	88.6	(1,1,-2)
36.22	2.4802	22.1	(1,-1,3)
36.31	2.4744	16.2	(0,2,-1)
37.67	2.3881	12.2	(1,0,3)
37.91	2.3734	64.9	(0,0,4)
37.99	2.3683	76.3	(1,-2,2)

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Energy Properties

Formation Energy/atom

0.12474

eV/atom

Energy/atom

-3.40316

eV/atom

Energy above Hull

0.2062

eV/atom

Uncorrected Energy

-3.4387

eV/atom

Volume/atom

18.09

Å³

c/a Ratio

2.0975

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

0.697

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (2)

aaacjcjk aaaeabwu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073688

Reference Citation

The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073688, 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   4.56715200
_cell_length_b   5.46409482
_cell_length_c   9.57967389
_cell_angle_alpha   93.85433763
_cell_angle_beta   94.54089622
_cell_angle_gamma   113.57924333
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi
_chemical_formula_sum   'Mg6 Si6'
_cell_volume   217.13316742
_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  0.97598000  0.85817200  0.35509900  1.0
  Mg  Mg1  1  0.02402000  0.14182800  0.64490100  1.0
  Mg  Mg2  1  0.55130700  0.13064500  0.86448600  1.0
  Mg  Mg3  1  0.44869300  0.86935500  0.13551400  1.0
  Mg  Mg4  1  0.73339500  0.54648000  0.64649600  1.0
  Mg  Mg5  1  0.26660500  0.45352000  0.35350400  1.0
  Si  Si6  1  0.75958100  0.47402300  0.13803900  1.0
  Si  Si7  1  0.86345000  0.75917600  0.94247700  1.0
  Si  Si8  1  0.62500400  0.15647800  0.40817400  1.0
  Si  Si9  1  0.37499600  0.84352200  0.59182600  1.0
  Si  Si10  1  0.24041900  0.52597700  0.86196100  1.0
  Si  Si11  1  0.13655000  0.24082400  0.05752300  1.0

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