MgSi2

Traditional Materials TRA

MP-ID: mp-1073642 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073642

Elements

Sites

Density

2.3184

g/cm³

Volume

230.56

Å³

Cell a

3.7277

Cell b

6.4443

Cell c

9.7993

α Angle

78.37

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

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
18.49	4.7990	42.2	(0,0,2)
25.64	3.4748	1.9	(1,0,1)
27.79	3.2097	17.4	(1,1,0)
27.92	3.1953	9.2	(0,2,1)
28.28	3.1559	7.3	(0,2,0)
28.40	3.1425	15.6	(1,1,1)
30.25	2.9543	72.1	(1,1,-1)
30.60	2.9211	35.1	(0,2,2)
31.91	2.8042	1.3	(1,1,2)
35.20	2.5499	100.0	(1,1,-2)
35.71	2.5145	56.4	(0,2,3)
37.03	2.4278	12.7	(1,0,3)
37.12	2.4221	13.9	(0,2,-2)
37.33	2.4086	12.0	(1,2,0)
37.48	2.3995	22.5	(0,0,4)
37.60	2.3919	28.6	(1,1,3)
39.97	2.2557	3.8	(1,2,-1)
44.19	2.0496	41.9	(0,2,-3)
44.78	2.0239	71.7	(1,1,4)
48.86	1.8638	30.6	(2,0,0)
48.95	1.8610	81.2	(1,3,1)
49.31	1.8481	1.5	(1,2,4)
49.72	1.8338	8.4	(1,1,-4)
50.42	1.8101	4.2	(0,2,5)

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Energy Properties

Formation Energy/atom

0.11340

eV/atom

Energy/atom

-4.04697

eV/atom

Energy above Hull

0.1677

eV/atom

Uncorrected Energy

-4.0943

eV/atom

Volume/atom

19.21

Å³

c/a Ratio

2.6288

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0037

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.667

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.591

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjche aaaefony

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073642

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073642, 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_MgSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72767500
_cell_length_b   6.44427200
_cell_length_c   9.79928767
_cell_angle_alpha   78.36583459
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   230.56372250
_cell_formula_units_Z   4
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  0.05861900  0.08507500  0.75113300  1.0
  Mg  Mg1  1  0.94138100  0.91492500  0.24886700  1.0
  Mg  Mg2  1  0.44138100  0.58507500  0.75113300  1.0
  Mg  Mg3  1  0.55861900  0.41492500  0.24886700  1.0
  Si  Si4  1  0.52032900  0.31739700  0.55340100  1.0
  Si  Si5  1  0.94413300  0.35180700  0.94764000  1.0
  Si  Si6  1  0.05586700  0.64819300  0.05236000  1.0
  Si  Si7  1  0.97967100  0.81739700  0.55340100  1.0
  Si  Si8  1  0.47967100  0.68260300  0.44659900  1.0
  Si  Si9  1  0.55586700  0.85180700  0.94764000  1.0
  Si  Si10  1  0.44413300  0.14819300  0.05236000  1.0
  Si  Si11  1  0.02032900  0.18260300  0.44659900  1.0

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