MgSi2

Traditional Materials TRA

MP-ID: mp-1073318 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073318

Elements

Sites

Density

2.5904

g/cm³

Volume

206.35

Å³

Cell a

5.1251

Cell b

5.1251

Cell c

12.2636

α Angle

80.30

β Angle

80.30

γ Angle

40.63

Space Group

Point Group

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
7.33	12.0639	6.6	(0,0,1)
14.69	6.0319	3.4	(0,0,2)
18.77	4.7280	19.9	(1,1,0)
21.38	4.1556	4.5	(1,1,-1)
21.70	4.0957	3.7	(1,1,2)
22.11	4.0213	8.5	(0,0,3)
26.77	3.3308	3.7	(1,0,0)
28.24	3.1597	6.2	(1,0,-1)
29.62	3.0160	4.5	(0,0,4)
29.81	2.9972	14.9	(1,0,2)
31.49	2.8407	7.7	(1,0,-2)
31.70	2.8230	8.0	(1,1,-3)
33.84	2.6488	10.9	(1,0,3)
36.09	2.4889	63.7	(1,0,-3)
37.27	2.4128	17.6	(0,0,5)
37.43	2.4028	3.9	(2,2,1)
37.85	2.3767	100.0	(2,1,1)
38.07	2.3640	16.4	(2,2,0)
38.14	2.3596	36.3	(2,1,0)
38.17	2.3578	8.3	(1,1,-4)
38.32	2.3491	3.6	(2,2,2)
38.73	2.3250	53.0	(1,1,5)
39.00	2.3096	45.5	(1,0,4)
39.08	2.3052	47.6	(2,1,2)

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Energy Properties

Formation Energy/atom

0.22197

eV/atom

Energy/atom

-3.93840

eV/atom

Energy above Hull

0.2763

eV/atom

Uncorrected Energy

-3.9857

eV/atom

Volume/atom

17.20

Å³

c/a Ratio

2.3929

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

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

0.518

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjbut aaaeadij

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073318

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073318, 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   5.12509282
_cell_length_b   5.12509282
_cell_length_c   12.26360506
_cell_angle_alpha   80.29594815
_cell_angle_beta   80.29594815
_cell_angle_gamma   40.63200830
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   206.34966233
_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  0.44018200  0.44018200  0.87534400  1.0
  Mg  Mg1  1  0.00272000  0.00272000  0.07755400  1.0
  Mg  Mg2  1  0.38196100  0.38196100  0.29505300  1.0
  Mg  Mg3  1  0.88212500  0.88212500  0.68291400  1.0
  Si  Si4  1  0.67422800  0.67422800  0.20798800  1.0
  Si  Si5  1  0.16392200  0.16392200  0.79480600  1.0
  Si  Si6  1  0.25232700  0.25232700  0.51934900  1.0
  Si  Si7  1  0.64173000  0.64173000  0.41220600  1.0
  Si  Si8  1  0.71053100  0.71053100  0.93549100  1.0
  Si  Si9  1  0.27801800  0.27801800  0.08727300  1.0
  Si  Si10  1  0.95558500  0.95558500  0.45563200  1.0
  Si  Si11  1  0.61179700  0.61179700  0.65662100  1.0

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