MgSi2

Traditional Materials TRA

MP-ID: mp-1073268 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073268

Elements

Sites

Density

2.1330

g/cm³

Volume

250.60

Å³

Cell a

3.7563

Cell b

7.1450

Cell c

9.7102

α Angle

74.07

β Angle

90.00

γ Angle

90.00

Space Group

P2/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
9.47	9.3371	6.2	(0,0,1)
12.89	6.8704	3.5	(0,1,0)
13.75	6.4421	48.0	(0,1,1)
18.01	4.9258	22.5	(0,1,-1)
19.01	4.6686	8.9	(0,0,2)
19.84	4.4745	18.3	(0,1,2)
25.56	3.4849	2.5	(1,0,1)
25.85	3.4465	5.1	(0,1,-2)
25.94	3.4352	30.5	(0,2,0)
27.05	3.2959	50.9	(1,1,0)
27.49	3.2450	18.5	(1,1,1)
28.04	3.1824	4.7	(0,1,3)
28.68	3.1124	11.9	(0,0,3)
29.91	2.9869	2.9	(1,1,-1)
30.08	2.9705	100.0	(0,2,-1)
30.55	2.9266	30.9	(1,0,2)
31.09	2.8770	55.3	(1,1,2)
33.11	2.7055	35.1	(0,2,3)
34.74	2.5823	29.7	(1,2,1)
35.34	2.5395	3.4	(1,1,-2)
36.48	2.4629	10.5	(0,2,-2)
36.76	2.4452	31.9	(1,2,2)
37.02	2.4281	82.4	(1,1,3)
37.12	2.4220	2.0	(0,1,4)

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Energy Properties

Formation Energy/atom

0.17602

eV/atom

Energy/atom

-3.98435

eV/atom

Energy above Hull

0.2303

eV/atom

Uncorrected Energy

-4.0317

eV/atom

Volume/atom

20.88

Å³

c/a Ratio

2.5850

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0058

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

0.549

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjbsg aaaefjtd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073268

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073268, 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   3.75633500
_cell_length_b   7.14497800
_cell_length_c   9.71021514
_cell_angle_alpha   74.06551026
_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   250.59810411
_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  0.00000000  0.58323700  0.12753800  1.0
  Mg  Mg1  1  0.00000000  0.41676300  0.87246200  1.0
  Mg  Mg2  1  0.50000000  0.74596600  0.64611000  1.0
  Mg  Mg3  1  0.50000000  0.25403400  0.35389000  1.0
  Si  Si4  1  0.00000000  0.79811700  0.85275500  1.0
  Si  Si5  1  0.50000000  0.01832000  0.12058300  1.0
  Si  Si6  1  0.00000000  0.67169700  0.44289700  1.0
  Si  Si7  1  0.50000000  0.29622500  0.71009000  1.0
  Si  Si8  1  0.00000000  0.20188300  0.14724500  1.0
  Si  Si9  1  0.50000000  0.98168000  0.87941700  1.0
  Si  Si10  1  0.00000000  0.32830300  0.55710300  1.0
  Si  Si11  1  0.50000000  0.70377500  0.28991000  1.0

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