MgSi2

Traditional Materials TRA

MP-ID: mp-1073592 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073592

Elements

Sites

Density

2.4133

g/cm³

Volume

221.49

Å³

Cell a

3.8743

Cell b

5.4187

Cell c

11.5879

α Angle

77.41

β Angle

81.15

γ Angle

69.43

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
7.85	11.2688	36.0	(0,0,1)
15.73	5.6344	4.9	(0,0,2)
17.76	4.9931	7.6	(0,1,0)
18.11	4.8976	18.5	(0,1,1)
20.69	4.2921	2.0	(0,1,-1)
21.59	4.1163	8.9	(0,1,2)
23.69	3.7563	1.5	(0,0,3)
24.63	3.6143	2.4	(1,0,0)
24.80	3.5906	2.4	(1,1,1)
26.53	3.3599	22.0	(1,0,-1)
26.86	3.3198	26.5	(1,1,2)
27.06	3.2952	15.2	(0,1,3)
28.00	3.1868	3.7	(1,1,-1)
28.18	3.1664	2.8	(1,0,2)
30.49	2.9315	2.2	(1,0,-2)
30.93	2.8909	1.9	(1,1,3)
31.76	2.8172	54.4	(0,0,4)
32.26	2.7749	5.9	(0,1,-3)
32.60	2.7467	6.3	(1,1,-2)
32.90	2.7221	6.8	(1,0,3)
33.64	2.6638	7.8	(0,1,4)
35.12	2.5550	8.1	(1,-1,0)
35.35	2.5393	10.9	(1,2,1)
35.91	2.5008	24.1	(1,0,-3)

Get direct link

Energy Properties

Formation Energy/atom

0.20590

eV/atom

Energy/atom

-3.95447

eV/atom

Energy above Hull

0.2602

eV/atom

Uncorrected Energy

-4.0018

eV/atom

Volume/atom

18.46

Å³

c/a Ratio

2.9910

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

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

0.529

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjcfn aaaefihm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073592

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073592, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_MgSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87427200
_cell_length_b   5.41867424
_cell_length_c   11.58791413
_cell_angle_alpha   77.41286819
_cell_angle_beta   81.14690942
_cell_angle_gamma   69.43224989
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   221.49145897
_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  0.14946700  0.70617900  0.10925200  1.0
  Mg  Mg1  1  0.39550800  0.43165000  0.86551700  1.0
  Mg  Mg2  1  0.59427400  0.26157700  0.62954700  1.0
  Mg  Mg3  1  0.20474100  0.26652300  0.38196600  1.0
  Si  Si4  1  0.70062900  0.78043000  0.90656700  1.0
  Si  Si5  1  0.41072500  0.13385100  0.15766100  1.0
  Si  Si6  1  0.93850500  0.85904800  0.32150600  1.0
  Si  Si7  1  0.29933300  0.87312600  0.60049000  1.0
  Si  Si8  1  0.88076700  0.30754200  0.03374100  1.0
  Si  Si9  1  0.08446300  0.06003800  0.85979100  1.0
  Si  Si10  1  0.85525600  0.66030500  0.70367300  1.0
  Si  Si11  1  0.48600400  0.65982100  0.43007000  1.0

Get direct link