MgSi2

Traditional Materials TRA

MP-ID: mp-1073484 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073484

Elements

Sites

Density

2.3639

g/cm³

Volume

226.12

Å³

Cell a

3.6681

Cell b

6.9077

Cell c

9.2584

α Angle

74.56

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/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
9.91	8.9242	30.5	(0,0,1)
13.30	6.6584	22.8	(0,1,0)
14.32	6.1838	27.6	(0,1,1)
18.63	4.7634	6.5	(0,1,-1)
19.90	4.4621	11.1	(0,0,2)
27.77	3.2128	17.7	(1,1,0)
28.29	3.1548	3.3	(1,1,1)
28.88	3.0919	10.3	(0,2,2)
29.45	3.0334	15.5	(0,1,3)
30.04	2.9748	7.3	(0,0,3)
30.77	2.9063	85.3	(1,1,-1)
31.07	2.8784	8.9	(0,2,-1)
31.57	2.8336	26.1	(1,0,2)
32.17	2.7823	12.3	(1,1,2)
34.68	2.5866	50.3	(0,2,3)
35.83	2.5064	30.6	(1,2,1)
36.45	2.4652	5.8	(1,2,0)
36.50	2.4617	68.9	(1,1,-2)
38.06	2.3641	1.9	(1,2,2)
38.51	2.3376	10.1	(1,1,3)
38.98	2.3105	4.3	(1,0,3)
39.13	2.3022	3.4	(0,3,1)
39.81	2.2644	100.0	(1,2,-1)
40.28	2.2391	22.1	(0,3,2)

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Energy Properties

Formation Energy/atom

0.24051

eV/atom

Energy/atom

-3.91985

eV/atom

Energy above Hull

0.2948

eV/atom

Uncorrected Energy

-7.0131

eV/atom

Volume/atom

18.84

Å³

c/a Ratio

2.5240

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

0.506

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjcbg aaagizfm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073484

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073484, 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   3.66809061
_cell_length_b   6.90769332
_cell_length_c   9.25836337
_cell_angle_alpha   74.56030393
_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   226.12279575
_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  0.75000000  0.43507344  0.85393154  1.0
  Mg  Mg1  1  0.25000000  0.56492656  0.14606846  1.0
  Mg  Mg2  1  0.75000000  0.70497848  0.39100945  1.0
  Mg  Mg3  1  0.25000000  0.29502152  0.60899055  1.0
  Si  Si4  1  0.25000000  0.96527920  0.18943908  1.0
  Si  Si5  1  0.25000000  0.80569363  0.86957549  1.0
  Si  Si6  1  0.75000000  0.91898923  0.58937128  1.0
  Si  Si7  1  0.75000000  0.33978456  0.34992366  1.0
  Si  Si8  1  0.75000000  0.03472080  0.81056092  1.0
  Si  Si9  1  0.75000000  0.19430637  0.13042451  1.0
  Si  Si10  1  0.25000000  0.08101077  0.41062872  1.0
  Si  Si11  1  0.25000000  0.66021544  0.65007634  1.0

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