MgSi2

Traditional Materials TRA

MP-ID: mp-1073656 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073656

Elements

Sites

Density

2.3005

g/cm³

Volume

232.36

Å³

Cell a

9.2299

Cell b

9.2299

Cell c

6.8330

α Angle

89.57

β Angle

89.57

γ Angle

23.53

Space Group

C2/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
9.79	9.0357	15.9	(1,1,0)
12.96	6.8328	3.8	(0,0,1)
16.20	5.4702	54.1	(1,1,1)
19.65	4.5179	5.9	(2,2,0)
23.52	3.7820	19.0	(2,2,1)
23.69	3.7553	7.6	(2,2,-1)
24.16	3.6844	18.9	(1,0,0)
26.08	3.4164	19.0	(0,0,2)
27.52	3.2409	15.1	(1,0,-1)
27.95	3.1918	21.4	(2,1,0)
27.99	3.1875	2.9	(1,1,-2)
30.87	2.8963	66.2	(2,1,1)
30.97	2.8873	7.7	(2,1,-1)
32.39	2.7639	37.9	(3,3,1)
32.58	2.7483	14.1	(3,3,-1)
32.74	2.7351	5.1	(2,2,2)
32.99	2.7150	58.6	(2,2,-2)
34.40	2.6068	4.6	(3,2,0)
35.82	2.5071	62.7	(1,0,2)
35.87	2.5032	3.3	(1,0,-2)
36.83	2.4401	44.7	(3,2,1)
36.98	2.4311	51.7	(3,2,-1)
38.52	2.3370	33.2	(2,1,2)
38.68	2.3276	52.4	(2,1,-2)

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Energy Properties

Formation Energy/atom

0.19520

eV/atom

Energy/atom

-3.96517

eV/atom

Energy above Hull

0.2495

eV/atom

Uncorrected Energy

-4.0125

eV/atom

Volume/atom

19.36

Å³

c/a Ratio

0.7403

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.536

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjchu aaaefxpy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073656

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073656, 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   9.22985908
_cell_length_b   9.22985908
_cell_length_c   6.83295650
_cell_angle_alpha   89.56922364
_cell_angle_beta   89.56922364
_cell_angle_gamma   23.52728182
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   232.35977774
_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  0.83820700  0.83820700  0.50194300  1.0
  Mg  Mg1  1  0.10087600  0.10087600  0.94099700  1.0
  Mg  Mg2  1  0.16179300  0.16179300  0.49805700  1.0
  Mg  Mg3  1  0.89912400  0.89912400  0.05900300  1.0
  Si  Si4  1  0.57866200  0.57866200  0.25267600  1.0
  Si  Si5  1  0.29352900  0.29352900  0.85192100  1.0
  Si  Si6  1  0.42133800  0.42133800  0.74732400  1.0
  Si  Si7  1  0.70647100  0.70647100  0.14807900  1.0
  Si  Si8  1  0.28329900  0.28329900  0.22269900  1.0
  Si  Si9  1  0.99285900  0.99285900  0.67413700  1.0
  Si  Si10  1  0.71670100  0.71670100  0.77730100  1.0
  Si  Si11  1  0.00714100  0.00714100  0.32586300  1.0

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