MgSi2

Traditional Materials TRA

MP-ID: mp-1073361 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073361

Elements

Sites

Density

2.4616

g/cm³

Volume

217.15

Å³

Cell a

5.9406

Cell b

5.9406

Cell c

10.3735

α Angle

89.93

β Angle

89.93

γ Angle

36.38

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
8.52	10.3735	2.0	(0,0,1)
15.70	5.6437	5.9	(1,1,0)
17.10	5.1868	1.7	(0,0,2)
17.88	4.9601	7.3	(1,1,1)
23.28	3.8213	11.6	(1,1,2)
23.31	3.8165	6.1	(1,1,-2)
25.27	3.5238	1.1	(1,0,0)
25.76	3.4578	5.7	(0,0,3)
26.72	3.3369	9.7	(1,0,1)
26.72	3.3361	6.8	(1,0,-1)
30.30	2.9501	7.0	(1,1,3)
30.67	2.9153	6.2	(1,0,2)
30.68	2.9142	6.5	(1,0,-2)
31.71	2.8218	8.3	(2,2,0)
32.88	2.7238	8.3	(2,2,1)
33.94	2.6414	100.0	(2,1,0)
34.59	2.5934	65.9	(0,0,4)
35.05	2.5603	46.8	(2,1,1)
35.06	2.5592	56.5	(2,1,-1)
36.22	2.4801	31.7	(2,2,2)
36.26	2.4774	5.7	(2,2,-2)
36.40	2.4685	67.5	(1,0,3)
38.17	2.3576	8.1	(1,1,4)
38.21	2.3554	30.3	(1,1,-4)

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Energy Properties

Formation Energy/atom

0.17776

eV/atom

Energy/atom

-3.98260

eV/atom

Energy above Hull

0.2321

eV/atom

Uncorrected Energy

-4.0299

eV/atom

Volume/atom

18.10

Å³

c/a Ratio

1.7462

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0171

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000080

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

0.548

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjbwn aaadxpla

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073361

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073361, 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   5.94059385
_cell_length_b   5.94059385
_cell_length_c   10.37350733
_cell_angle_alpha   89.93101989
_cell_angle_beta   89.93101989
_cell_angle_gamma   36.38209321
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   217.15118042
_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  0.00000000  0.00000000  0.50000000  1.0
  Mg  Mg1  1  0.16289400  0.16289400  0.78405400  1.0
  Mg  Mg2  1  0.50000000  0.50000000  0.00000000  1.0
  Mg  Mg3  1  0.83710600  0.83710600  0.21594600  1.0
  Si  Si4  1  0.49423900  0.49423900  0.71406000  1.0
  Si  Si5  1  0.28886300  0.28886300  0.43901800  1.0
  Si  Si6  1  0.14133500  0.14133500  0.26614200  1.0
  Si  Si7  1  0.80862900  0.80862900  0.95741500  1.0
  Si  Si8  1  0.71113700  0.71113700  0.56098200  1.0
  Si  Si9  1  0.85866500  0.85866500  0.73385800  1.0
  Si  Si10  1  0.19137100  0.19137100  0.04258500  1.0
  Si  Si11  1  0.50576100  0.50576100  0.28594000  1.0

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