MgSi2

Traditional Materials TRA

MP-ID: mp-1073330 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073330

Elements

Sites

Density

2.7116

g/cm³

Volume

197.13

Å³

Cell a

2.7457

Cell b

7.7565

Cell c

9.3250

α Angle

83.04

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
14.04	6.3068	3.7	(0,1,1)
15.84	5.5954	2.4	(0,1,-1)
28.30	3.1534	2.1	(0,2,2)
32.61	2.7457	27.4	(1,0,0)
35.00	2.5639	2.1	(0,2,3)
35.14	2.5541	12.9	(0,3,1)
35.66	2.5175	34.3	(1,1,1)
36.45	2.4649	30.2	(1,1,-1)
37.48	2.3994	8.0	(0,3,-1)
37.97	2.3695	97.3	(0,3,2)
38.11	2.3614	4.3	(1,0,2)
38.92	2.3141	100.0	(0,0,4)
39.21	2.2978	36.3	(1,1,2)
39.27	2.2941	5.1	(0,1,4)
39.58	2.2767	2.1	(0,2,-3)
40.35	2.2354	5.5	(1,2,0)
40.65	2.2195	27.3	(1,1,-2)
40.86	2.2087	41.4	(1,2,1)
42.11	2.1456	3.7	(0,1,-4)
42.25	2.1389	42.5	(1,2,-1)
42.29	2.1373	73.8	(0,3,-2)
43.03	2.1023	6.6	(0,3,3)
44.80	2.0230	26.9	(1,1,3)
46.74	1.9435	22.8	(1,1,-3)

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Energy Properties

Formation Energy/atom

0.25400

eV/atom

Energy/atom

-3.90636

eV/atom

Energy above Hull

0.3083

eV/atom

Uncorrected Energy

-3.9537

eV/atom

Volume/atom

16.43

Å³

c/a Ratio

3.3962

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

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

0.503

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjbwg aaadxvon

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073330

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073330, 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   2.74570500
_cell_length_b   7.75645600
_cell_length_c   9.32496354
_cell_angle_alpha   83.04178506
_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   197.13050387
_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  0.50000000  0.39464100  0.85586400  1.0
  Mg  Mg1  1  0.50000000  0.10891400  0.35649100  1.0
  Mg  Mg2  1  0.50000000  0.60535900  0.14413600  1.0
  Mg  Mg3  1  0.50000000  0.89108600  0.64350900  1.0
  Si  Si4  1  0.00000000  0.06625100  0.87025800  1.0
  Si  Si5  1  0.00000000  0.77581600  0.38958700  1.0
  Si  Si6  1  0.00000000  0.26753800  0.11108200  1.0
  Si  Si7  1  0.00000000  0.56345800  0.62081900  1.0
  Si  Si8  1  0.00000000  0.93374900  0.12974200  1.0
  Si  Si9  1  0.00000000  0.22418400  0.61041300  1.0
  Si  Si10  1  0.00000000  0.73246200  0.88891800  1.0
  Si  Si11  1  0.00000000  0.43654200  0.37918100  1.0

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