MgSi2

Traditional Materials TRA

MP-ID: mp-1073313 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073313

Elements

Sites

Density

2.4303

g/cm³

Volume

219.95

Å³

Cell a

3.8803

Cell b

6.2530

Cell c

9.2777

α Angle

77.70

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
9.76	9.0649	1.9	(0,0,1)
14.50	6.1096	11.6	(0,1,0)
19.17	4.6299	18.9	(0,1,-1)
19.59	4.5325	2.6	(0,0,2)
21.79	4.0795	1.7	(0,1,2)
24.96	3.5672	4.8	(1,0,1)
26.87	3.3177	3.0	(0,1,-2)
27.23	3.2755	5.8	(1,1,0)
27.89	3.1995	31.4	(1,1,1)
28.78	3.1016	5.3	(0,2,1)
29.24	3.0548	3.1	(0,2,0)
29.56	3.0216	2.1	(0,0,3)
30.05	2.9740	4.7	(1,1,-1)
30.07	2.9716	8.9	(0,1,3)
30.32	2.9476	12.8	(1,0,2)
31.64	2.8275	38.7	(0,2,2)
31.83	2.8116	22.1	(1,1,2)
32.87	2.7246	4.7	(0,2,-1)
35.60	2.5217	15.7	(1,1,-2)
35.85	2.5048	12.8	(0,1,-3)
37.11	2.4227	29.4	(1,2,1)
37.13	2.4215	4.4	(0,2,3)
37.47	2.4002	17.5	(1,2,0)
37.73	2.3841	91.8	(1,0,3)

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Energy Properties

Formation Energy/atom

0.19317

eV/atom

Energy/atom

-3.96720

eV/atom

Energy above Hull

0.2475

eV/atom

Uncorrected Energy

-4.0145

eV/atom

Volume/atom

18.33

Å³

c/a Ratio

2.3910

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0030

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

0.538

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjbul aaaeaiip

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073313

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073313, 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   3.88028800
_cell_length_b   6.25299000
_cell_length_c   9.27770273
_cell_angle_alpha   77.70459890
_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   219.94524055
_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  0.10924600  0.83206500  1.0
  Mg  Mg1  1  0.50000000  0.36229100  0.14316900  1.0
  Mg  Mg2  1  0.00000000  0.60505300  0.33802100  1.0
  Mg  Mg3  1  0.00000000  0.84430300  0.65162300  1.0
  Si  Si4  1  0.50000000  0.83372400  0.16579800  1.0
  Si  Si5  1  0.00000000  0.68490300  0.98077100  1.0
  Si  Si6  1  0.50000000  0.52353700  0.59750100  1.0
  Si  Si7  1  0.00000000  0.16540500  0.37655600  1.0
  Si  Si8  1  0.50000000  0.61713200  0.84028900  1.0
  Si  Si9  1  0.00000000  0.04559800  0.05483500  1.0
  Si  Si10  1  0.50000000  0.92421500  0.41045600  1.0
  Si  Si11  1  0.00000000  0.28461200  0.60920600  1.0

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