MgSi2

Traditional Materials TRA

MP-ID: mp-1073590 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073590

Elements

Sites

Density

2.3454

g/cm³

Volume

455.81

Å³

Cell a

6.3156

Cell b

6.4983

Cell c

11.1094

α Angle

89.18

β Angle

89.91

γ Angle

88.95

Space Group

Point Group

Crystal System

Triclinic

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
15.90	5.5733	2.0	(0,1,-1)
15.96	5.5541	4.4	(0,0,2)
16.15	5.4866	6.3	(1,0,-1)
19.42	4.5699	14.3	(1,1,0)
20.89	4.2518	3.0	(0,1,2)
21.10	4.2100	1.1	(1,1,-1)
21.19	4.1921	1.5	(0,1,-2)
21.29	4.1738	12.9	(1,-1,-1)
21.29	4.1730	1.2	(1,0,2)
21.32	4.1679	2.1	(1,0,-2)
21.42	4.1477	10.1	(1,-1,1)
25.10	3.5480	3.9	(1,1,2)
25.37	3.5101	1.7	(1,1,-2)
25.41	3.5060	8.1	(1,-1,-2)
25.63	3.4752	1.1	(1,-1,2)
27.56	3.2369	1.3	(0,1,3)
27.90	3.1973	1.3	(0,1,-3)
27.92	3.1958	3.8	(1,0,3)
28.27	3.1573	1.0	(2,0,0)
28.52	3.1298	8.0	(0,2,1)
28.74	3.1058	11.9	(0,2,-1)
29.40	3.0380	17.7	(2,0,1)
29.42	3.0360	8.0	(2,0,-1)
30.72	2.9102	3.2	(1,2,0)

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Energy Properties

Formation Energy/atom

0.16959

eV/atom

Energy/atom

-3.99078

eV/atom

Energy above Hull

0.2239

eV/atom

Uncorrected Energy

-4.0381

eV/atom

Volume/atom

18.99

Å³

c/a Ratio

1.7591

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

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

0.553

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjcgs aaadzmju

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073590

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073590, 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   6.31555100
_cell_length_b   6.49833382
_cell_length_c   11.10940697
_cell_angle_alpha   89.17862675
_cell_angle_beta   89.91441789
_cell_angle_gamma   88.95451084
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg8 Si16'
_cell_volume   455.81317814
_cell_formula_units_Z   8
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  0.12832500  0.87095300  0.82743800  1.0
  Mg  Mg1  1  0.94234400  0.03033500  0.34486200  1.0
  Mg  Mg2  1  0.29064400  0.51213200  0.65794000  1.0
  Mg  Mg3  1  0.64525800  0.34508200  0.15575800  1.0
  Mg  Mg4  1  0.81375200  0.64125500  0.63571000  1.0
  Mg  Mg5  1  0.11909100  0.43727500  0.17283100  1.0
  Mg  Mg6  1  0.62911600  0.98857500  0.81541400  1.0
  Mg  Mg7  1  0.41106200  0.15121200  0.36735600  1.0
  Si  Si8  1  0.95541300  0.26563900  0.88854400  1.0
  Si  Si9  1  0.74923700  0.43406500  0.39888100  1.0
  Si  Si10  1  0.11073600  0.91819500  0.57627200  1.0
  Si  Si11  1  0.44630500  0.73100400  0.11585100  1.0
  Si  Si12  1  0.97270400  0.21841100  0.67305100  1.0
  Si  Si13  1  0.32245500  0.07303500  0.11943200  1.0
  Si  Si14  1  0.80098400  0.60383800  0.89481200  1.0
  Si  Si15  1  0.61099800  0.77907300  0.39580900  1.0
  Si  Si16  1  0.48787600  0.92775700  0.58610100  1.0
  Si  Si17  1  0.82649000  0.72597500  0.09831600  1.0
  Si  Si18  1  0.32808500  0.23995500  0.92245800  1.0
  Si  Si19  1  0.12663200  0.43883300  0.42446100  1.0
  Si  Si20  1  0.42454100  0.58859000  0.91311400  1.0
  Si  Si21  1  0.26215400  0.73825900  0.31739100  1.0
  Si  Si22  1  0.62617200  0.27392000  0.58921900  1.0
  Si  Si23  1  0.94997600  0.06641800  0.07819800  1.0

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