MgSi2

Traditional Materials TRA

MP-ID: mp-1073478 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073478

Elements

Sites

Density

2.4590

g/cm³

Volume

217.38

Å³

Cell a

3.7306

Cell b

7.5644

Cell c

7.7061

α Angle

88.39

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/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
11.49	7.7030	3.8	(0,0,1)
11.70	7.5614	18.3	(0,1,0)
16.19	5.4734	9.7	(0,1,1)
16.66	5.3220	10.0	(0,1,-1)
25.66	3.4716	8.8	(0,1,2)
25.96	3.4322	1.3	(0,2,1)
26.26	3.3937	14.6	(0,1,-2)
26.55	3.3576	2.3	(1,0,1)
26.55	3.3569	3.4	(0,2,-1)
26.64	3.3456	10.3	(1,1,0)
28.96	3.0827	2.7	(1,1,1)
29.23	3.0548	31.1	(1,1,-1)
33.68	2.6610	4.3	(0,2,-2)
33.75	2.6555	38.7	(1,2,0)
34.94	2.5677	11.3	(0,0,3)
35.32	2.5414	29.2	(1,1,2)
35.54	2.5259	15.8	(1,2,1)
35.62	2.5205	26.5	(0,3,0)
35.77	2.5104	69.3	(1,1,-2)
35.99	2.4954	100.0	(1,2,-1)
36.64	2.4524	46.4	(0,1,3)
37.30	2.4108	23.2	(0,1,-3)
37.87	2.3759	7.0	(0,3,-1)
40.90	2.2066	95.2	(1,2,2)

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Energy Properties

Formation Energy/atom

0.16201

eV/atom

Energy/atom

-3.99836

eV/atom

Energy above Hull

0.2163

eV/atom

Uncorrected Energy

-4.0457

eV/atom

Volume/atom

18.11

Å³

c/a Ratio

2.0656

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

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

0.558

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjcaz aaaeaknd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073478

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073478, 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

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Raw CIF Data

# generated using pymatgen
data_MgSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73061900
_cell_length_b   7.56435300
_cell_length_c   7.70606465
_cell_angle_alpha   88.39251695
_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   217.37739868
_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  0.75000000  0.31149100  0.04133100  1.0
  Mg  Mg1  1  0.75000000  0.65231400  0.60639500  1.0
  Mg  Mg2  1  0.25000000  0.68850900  0.95866900  1.0
  Mg  Mg3  1  0.25000000  0.34768600  0.39360500  1.0
  Si  Si4  1  0.25000000  0.40417700  0.75431200  1.0
  Si  Si5  1  0.75000000  0.06652400  0.41596600  1.0
  Si  Si6  1  0.75000000  0.59582300  0.24568800  1.0
  Si  Si7  1  0.75000000  0.96739500  0.90181400  1.0
  Si  Si8  1  0.25000000  0.93347600  0.58403400  1.0
  Si  Si9  1  0.25000000  0.78534100  0.30606100  1.0
  Si  Si10  1  0.25000000  0.03260500  0.09818600  1.0
  Si  Si11  1  0.75000000  0.21465900  0.69393900  1.0

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