MgSi2

Traditional Materials TRA

MP-ID: mp-1073358 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073358

Elements

Sites

Density

2.2372

g/cm³

Volume

238.94

Å³

Cell a

3.7625

Cell b

6.2845

Cell c

10.3740

α Angle

102.50

β Angle

93.77

γ Angle

90.05

Space Group

Point Group

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
8.75	10.1049	4.5	(0,0,1)
14.44	6.1347	1.4	(0,1,0)
15.18	5.8358	4.0	(0,1,-1)
17.55	5.0524	92.9	(0,0,2)
18.48	4.8021	6.0	(0,1,1)
20.20	4.3962	5.0	(0,1,-2)
24.74	3.5991	7.0	(1,0,-1)
25.15	3.5411	5.8	(0,1,2)
25.87	3.4439	13.5	(1,0,1)
27.30	3.2667	7.1	(0,1,-3)
27.67	3.2243	16.4	(1,-1,0)
27.95	3.1925	4.4	(1,1,-1)
28.06	3.1802	14.5	(1,1,0)
28.52	3.1300	4.3	(0,2,-1)
28.58	3.1229	12.4	(1,-1,1)
28.65	3.1155	21.7	(1,0,-2)
29.11	3.0674	25.8	(0,2,0)
29.55	3.0230	14.3	(1,-1,-1)
30.57	2.9243	64.1	(1,1,-2)
30.61	2.9204	31.5	(1,0,2)
30.64	2.9179	92.6	(0,2,-2)
30.88	2.8961	27.8	(1,1,1)
32.08	2.7899	38.7	(1,-1,2)
32.29	2.7727	75.0	(0,2,1)

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Energy Properties

Formation Energy/atom

0.15937

eV/atom

Energy/atom

-4.00099

eV/atom

Energy above Hull

0.2137

eV/atom

Uncorrected Energy

-4.0483

eV/atom

Volume/atom

19.91

Å³

c/a Ratio

2.7572

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0038

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

0.560

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjbvz aaaegcsx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073358

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073358, 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_MgSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76251600
_cell_length_b   6.28449738
_cell_length_c   10.37395824
_cell_angle_alpha   102.50241763
_cell_angle_beta   93.76522478
_cell_angle_gamma   90.04989736
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   238.93530775
_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  0.56619600  0.68684100  0.01095400  1.0
  Mg  Mg1  1  0.61619200  0.53202000  0.49554800  1.0
  Mg  Mg2  1  0.04521200  0.21930700  0.00044000  1.0
  Mg  Mg3  1  0.10881500  0.99724400  0.48882100  1.0
  Si  Si4  1  0.14983000  0.85955400  0.81114700  1.0
  Si  Si5  1  0.57216400  0.39355700  0.20065400  1.0
  Si  Si6  1  0.08628600  0.89705500  0.20238400  1.0
  Si  Si7  1  0.03991000  0.48087200  0.81386700  1.0
  Si  Si8  1  0.51432400  0.31498300  0.69025200  1.0
  Si  Si9  1  0.60321400  0.09450700  0.30121300  1.0
  Si  Si10  1  0.08882400  0.59204200  0.30016600  1.0
  Si  Si11  1  0.62478100  0.93201400  0.68455300  1.0

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