MgSi2

Traditional Materials TRA

MP-ID: mp-1073396 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073396

Elements

Sites

Density

2.2773

g/cm³

Volume

234.72

Å³

Cell a

3.7087

Cell b

5.2560

Cell c

12.5682

α Angle

101.24

β Angle

90.93

γ Angle

101.90

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
7.18	12.3059	22.3	(0,0,1)
14.40	6.1529	2.9	(0,0,2)
17.61	5.0364	52.0	(0,1,0)
17.62	5.0322	2.2	(0,1,-1)
20.36	4.3616	1.4	(0,1,1)
20.40	4.3535	22.2	(0,1,-2)
21.67	4.1020	55.9	(0,0,3)
24.57	3.6227	8.0	(1,0,0)
25.01	3.5598	32.3	(0,1,2)
25.07	3.5524	3.7	(0,1,-3)
25.21	3.5320	1.6	(1,0,-1)
26.05	3.4212	85.7	(1,0,1)
27.08	3.2930	28.3	(1,-1,0)
27.48	3.2458	11.4	(1,-1,1)
27.83	3.2053	47.6	(1,0,-2)
28.61	3.1201	43.6	(1,-1,-1)
29.02	3.0765	4.9	(0,0,4)
29.34	3.0446	52.5	(1,0,2)
29.74	3.0038	10.0	(1,-1,2)
30.78	2.9053	48.1	(0,1,3)
30.84	2.8998	1.5	(0,1,-4)
31.82	2.8123	2.7	(1,-1,-2)
31.98	2.7982	48.5	(1,0,-3)
33.09	2.7072	65.9	(1,1,-1)

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Energy Properties

Formation Energy/atom

0.17802

eV/atom

Energy/atom

-3.98235

eV/atom

Energy above Hull

0.2323

eV/atom

Uncorrected Energy

-4.0297

eV/atom

Volume/atom

19.56

Å³

c/a Ratio

3.3888

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0073

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

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

0.548

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjbxm aaadxeno

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073396

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073396, 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   3.70870300
_cell_length_b   5.25604090
_cell_length_c   12.56817295
_cell_angle_alpha   101.23817547
_cell_angle_beta   90.92922891
_cell_angle_gamma   101.90038288
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   234.72403783
_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  0.35897900  0.98471200  0.92263000  1.0
  Mg  Mg1  1  0.70557800  0.61283700  0.06131900  1.0
  Mg  Mg2  1  0.03228900  0.95612700  0.28861600  1.0
  Mg  Mg3  1  0.81256900  0.01665300  0.70642100  1.0
  Si  Si4  1  0.16238300  0.42228800  0.19606200  1.0
  Si  Si5  1  0.65227600  0.57570200  0.79921600  1.0
  Si  Si6  1  0.54224900  0.39854700  0.60783900  1.0
  Si  Si7  1  0.24747200  0.54019600  0.38881200  1.0
  Si  Si8  1  0.11293000  0.42214400  0.88954800  1.0
  Si  Si9  1  0.58036800  0.12268000  0.14526500  1.0
  Si  Si10  1  0.98247600  0.21238700  0.50633200  1.0
  Si  Si11  1  0.81089200  0.73600800  0.48819900  1.0

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