MgSi2

Traditional Materials TRA

MP-ID: mp-1073477 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073477

Elements

Sites

Density

2.3333

g/cm³

Volume

229.09

Å³

Cell a

3.6316

Cell b

5.3324

Cell c

11.8657

α Angle

85.56

β Angle

90.00

γ Angle

90.00

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	11.8301	22.5	(0,0,1)
16.68	5.3164	7.2	(0,1,0)
17.75	4.9960	18.4	(0,1,1)
18.82	4.7146	1.7	(0,1,-1)
21.59	4.1156	21.0	(0,1,2)
22.55	3.9434	14.2	(0,0,3)
23.35	3.8101	20.3	(0,1,-2)
25.66	3.4717	61.2	(1,0,1)
27.09	3.2915	7.1	(0,1,3)
28.85	3.0949	10.5	(1,0,2)
29.22	3.0560	6.3	(0,1,-3)
29.79	2.9988	23.2	(1,1,0)
30.22	2.9575	17.3	(0,0,4)
30.43	2.9375	18.0	(1,1,1)
31.09	2.8770	31.0	(1,1,-1)
32.89	2.7231	15.9	(1,1,2)
33.51	2.6740	28.3	(0,1,4)
33.55	2.6714	55.0	(1,0,3)
33.72	2.6582	5.0	(0,2,0)
33.99	2.6376	2.1	(0,2,1)
34.11	2.6288	11.4	(1,1,-2)
35.17	2.5516	52.4	(0,2,-1)
35.87	2.5035	52.8	(0,1,-4)
35.95	2.4980	23.5	(0,2,2)

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Energy Properties

Formation Energy/atom

0.16569

eV/atom

Energy/atom

-3.99468

eV/atom

Energy above Hull

0.2200

eV/atom

Uncorrected Energy

-4.0420

eV/atom

Volume/atom

19.09

Å³

c/a Ratio

3.2673

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0028

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

0.556

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjcbe aaaeftpx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073477

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073477, 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   3.63162200
_cell_length_b   5.33238800
_cell_length_c   11.86567472
_cell_angle_alpha   85.55892577
_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   229.09145342
_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  0.98057500  0.96064000  1.0
  Mg  Mg1  1  0.00000000  0.16867800  0.17803300  1.0
  Mg  Mg2  1  0.00000000  0.65152500  0.35619600  1.0
  Mg  Mg3  1  0.50000000  0.35568500  0.59375400  1.0
  Si  Si4  1  0.50000000  0.47732200  0.04205400  1.0
  Si  Si5  1  0.50000000  0.48174200  0.84005500  1.0
  Si  Si6  1  0.50000000  0.86784900  0.71717400  1.0
  Si  Si7  1  0.50000000  0.25739300  0.34916800  1.0
  Si  Si8  1  0.00000000  0.20971700  0.79219200  1.0
  Si  Si9  1  0.00000000  0.69275100  0.11911700  1.0
  Si  Si10  1  0.00000000  0.09708800  0.45570700  1.0
  Si  Si11  1  0.00000000  0.75974300  0.59581100  1.0

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