MgSi2

Traditional Materials TRA

MP-ID: mp-1073638 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073638

Elements

Sites

Density

2.3374

g/cm³

Volume

228.68

Å³

Cell a

5.4814

Cell b

5.4814

Cell c

12.1608

α Angle

77.51

β Angle

77.51

γ Angle

40.03

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
7.47	11.8341	8.8	(0,0,1)
14.97	5.9171	5.5	(0,0,2)
17.56	5.0517	4.8	(1,1,1)
17.70	5.0121	23.3	(1,1,0)
20.42	4.3501	2.5	(1,1,2)
20.78	4.2753	2.3	(1,1,-1)
22.54	3.9447	2.8	(0,0,3)
25.31	3.5184	2.0	(1,1,3)
25.35	3.5139	2.8	(1,0,0)
25.81	3.4525	14.9	(1,1,-2)
27.05	3.2967	56.7	(1,0,-1)
28.48	3.1344	2.1	(1,0,2)
30.21	2.9585	42.9	(0,0,4)
31.37	2.8513	7.4	(1,1,4)
31.94	2.8021	10.8	(1,1,-3)
32.73	2.7358	21.1	(1,0,3)
35.47	2.5310	23.7	(2,1,1)
35.54	2.5259	19.1	(2,2,2)
35.56	2.5246	33.3	(1,0,-3)
35.83	2.5061	9.5	(2,2,0)
35.99	2.4953	9.1	(2,1,0)
36.60	2.4553	13.9	(2,1,2)
37.84	2.3775	2.0	(2,2,3)
38.12	2.3610	24.4	(2,1,-1)

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Energy Properties

Formation Energy/atom

0.20050

eV/atom

Energy/atom

-3.95987

eV/atom

Energy above Hull

0.2548

eV/atom

Uncorrected Energy

-4.0072

eV/atom

Volume/atom

19.06

Å³

c/a Ratio

2.2185

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

0.533

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjchd aaadbmul

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073638

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073638, 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   5.48144493
_cell_length_b   5.48144493
_cell_length_c   12.16077056
_cell_angle_alpha   77.50732010
_cell_angle_beta   77.50732010
_cell_angle_gamma   40.02666242
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   228.68330437
_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  0.11179000  0.11179000  0.13089400  1.0
  Mg  Mg1  1  0.43848300  0.43848300  0.84327200  1.0
  Mg  Mg2  1  0.58759400  0.58759400  0.60339500  1.0
  Mg  Mg3  1  0.19030400  0.19030400  0.37957400  1.0
  Si  Si4  1  0.72926400  0.72926400  0.89667100  1.0
  Si  Si5  1  0.36644100  0.36644100  0.16419800  1.0
  Si  Si6  1  0.91534300  0.91534300  0.31966200  1.0
  Si  Si7  1  0.29455200  0.29455200  0.59400200  1.0
  Si  Si8  1  0.86949100  0.86949100  0.03525500  1.0
  Si  Si9  1  0.08967900  0.08967900  0.91327700  1.0
  Si  Si10  1  0.85892200  0.85892200  0.69548300  1.0
  Si  Si11  1  0.46890800  0.46890800  0.42409700  1.0

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