MgSi2

Traditional Materials TRA

MP-ID: mp-1073594 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073594

Elements

Sites

Density

2.6339

g/cm³

Volume

202.94

Å³

Cell a

3.4831

Cell b

6.9180

Cell c

9.0153

α Angle

69.10

β Angle

90.00

γ Angle

90.00

Space Group

P2/m

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
10.50	8.4221	1.5	(0,0,1)
20.66	4.2987	13.9	(0,1,2)
29.12	3.0662	3.8	(1,1,0)
29.83	2.9948	1.3	(0,1,3)
32.73	2.7361	6.0	(1,1,-1)
33.04	2.7108	4.1	(0,2,-1)
33.38	2.6840	1.4	(1,0,2)
34.02	2.6353	1.5	(0,2,3)
36.62	2.4539	5.5	(1,2,1)
37.98	2.3689	18.9	(1,2,0)
38.42	2.3431	80.4	(1,2,2)
39.16	2.3004	100.0	(1,1,-2)
39.30	2.2927	10.5	(0,3,1)
39.62	2.2750	4.0	(0,3,2)
39.69	2.2708	1.5	(1,1,3)
40.03	2.2526	46.1	(0,1,4)
41.94	2.1543	16.7	(0,3,0)
42.04	2.1493	3.3	(0,2,4)
42.84	2.1111	2.5	(0,3,3)
42.96	2.1055	1.8	(0,0,4)
43.04	2.1016	6.8	(1,2,3)
47.47	1.9154	1.8	(1,1,-3)
47.75	1.9047	4.5	(1,3,2)
49.85	1.8291	4.6	(1,2,4)

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Energy Properties

Formation Energy/atom

0.25189

eV/atom

Energy/atom

-3.90848

eV/atom

Energy above Hull

0.3062

eV/atom

Uncorrected Energy

-3.9558

eV/atom

Volume/atom

16.91

Å³

c/a Ratio

2.5883

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.503

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjcfg aaaeabcf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073594

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073594, 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   3.48313000
_cell_length_b   6.91800700
_cell_length_c   9.01534007
_cell_angle_alpha   69.09834266
_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   202.94106737
_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  0.50000000  0.05546200  0.72899700  1.0
  Mg  Mg1  1  0.00000000  0.32919200  0.15110200  1.0
  Mg  Mg2  1  0.00000000  0.67080800  0.84889800  1.0
  Mg  Mg3  1  0.50000000  0.94453800  0.27100300  1.0
  Si  Si4  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si5  1  0.50000000  0.70504700  0.09576100  1.0
  Si  Si6  1  0.50000000  0.29495300  0.90423900  1.0
  Si  Si7  1  0.50000000  0.71553700  0.59716300  1.0
  Si  Si8  1  0.00000000  0.56794800  0.34442200  1.0
  Si  Si9  1  0.00000000  0.43205200  0.65557800  1.0
  Si  Si10  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si11  1  0.50000000  0.28446300  0.40283700  1.0

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