MgSi2

Traditional Materials TRA

MP-ID: mp-1073316 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073316

Elements

Sites

Density

2.3646

g/cm³

Volume

226.06

Å³

Cell a

5.6324

Cell b

3.7742

Cell c

11.7413

α Angle

81.49

β Angle

104.04

γ Angle

110.64

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
7.78	11.3633	12.9	(0,0,1)
15.60	5.6817	3.6	(0,0,2)
17.19	5.1581	2.7	(1,0,0)
17.36	5.1094	14.1	(1,0,-1)
20.74	4.2829	63.9	(1,0,-2)
23.49	3.7878	8.0	(0,0,3)
25.05	3.5554	1.8	(1,-1,-1)
25.28	3.5236	4.4	(0,1,0)
25.48	3.4959	1.0	(1,-1,0)
25.60	3.4792	2.2	(1,0,2)
25.95	3.4330	5.0	(0,1,1)
27.00	3.3019	17.7	(0,1,-1)
27.03	3.2991	8.4	(1,-1,-2)
28.22	3.1618	16.0	(1,-1,1)
28.88	3.0913	12.7	(0,1,2)
30.77	2.9062	42.7	(0,1,-2)
31.00	2.8851	20.3	(1,-1,-3)
31.49	2.8408	69.0	(0,0,4)
32.07	2.7912	30.5	(1,0,3)
32.71	2.7379	12.1	(1,0,-4)
32.75	2.7346	10.0	(1,-1,2)
33.52	2.6733	2.9	(0,1,3)
34.03	2.6349	6.1	(2,0,-1)
34.57	2.5947	8.0	(2,-1,-1)

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Energy Properties

Formation Energy/atom

0.17287

eV/atom

Energy/atom

-3.98750

eV/atom

Energy above Hull

0.2272

eV/atom

Uncorrected Energy

-4.0348

eV/atom

Volume/atom

18.84

Å³

c/a Ratio

2.0846

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0021

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

0.551

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjbup aaaecwto

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073316

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073316, 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   5.63238016
_cell_length_b   3.77415774
_cell_length_c   11.74132558
_cell_angle_alpha   81.48784435
_cell_angle_beta   104.04435274
_cell_angle_gamma   110.63614494
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   226.05718844
_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  0.76425900  0.62550100  0.13863800  1.0
  Mg  Mg1  1  0.25577400  0.32776000  0.87099500  1.0
  Mg  Mg2  1  0.80139000  0.69709000  0.65934600  1.0
  Mg  Mg3  1  0.14064100  0.21779400  0.31975600  1.0
  Si  Si4  1  0.64453500  0.05521600  0.81754700  1.0
  Si  Si5  1  0.40645300  0.92149100  0.18458900  1.0
  Si  Si6  1  0.56292600  0.88786800  0.40127000  1.0
  Si  Si7  1  0.29846000  0.12053700  0.65900500  1.0
  Si  Si8  1  0.16368500  0.34303300  0.08962500  1.0
  Si  Si9  1  0.86371200  0.61074000  0.92345200  1.0
  Si  Si10  1  0.26009100  0.66577000  0.53050500  1.0
  Si  Si11  1  0.83814500  0.52712000  0.40540300  1.0

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