MgSi2

Traditional Materials TRA

MP-ID: mp-1073495 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073495

Elements

Sites

Density

2.2853

g/cm³

Volume

233.90

Å³

Cell a

12.0689

Cell b

12.0689

Cell c

5.3292

α Angle

82.96

β Angle

82.96

γ Angle

17.68

Space Group

C2/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
7.47	11.8335	1.0	(1,1,0)
16.77	5.2880	5.7	(0,0,1)
17.50	5.0677	7.9	(1,1,1)
19.21	4.6193	1.7	(1,1,-1)
21.10	4.2108	39.3	(2,2,1)
22.54	3.9445	6.6	(3,3,0)
23.92	3.7203	24.6	(2,2,-1)
24.29	3.6643	14.1	(1,0,0)
26.46	3.3683	1.1	(3,3,1)
29.39	3.0393	34.0	(1,0,1)
29.89	2.9891	69.9	(3,3,-1)
29.93	2.9852	25.0	(1,0,-1)
30.21	2.9584	7.9	(4,4,0)
30.62	2.9195	89.0	(3,2,0)
30.79	2.9040	4.8	(2,1,1)
32.34	2.7686	5.5	(2,1,-1)
32.80	2.7301	6.2	(4,4,1)
33.81	2.6513	3.8	(1,1,2)
33.92	2.6428	47.2	(3,2,1)
35.43	2.5338	23.6	(2,2,2)
35.70	2.5149	23.0	(1,1,-2)
35.94	2.4987	52.3	(4,3,0)
38.02	2.3667	5.5	(5,5,0)
38.41	2.3436	10.0	(4,3,1)

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Energy Properties

Formation Energy/atom

0.17426

eV/atom

Energy/atom

-3.98611

eV/atom

Energy above Hull

0.2286

eV/atom

Uncorrected Energy

-4.0334

eV/atom

Volume/atom

19.49

Å³

c/a Ratio

0.4416

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0069

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

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

0.550

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjccd aaadwzxy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073495

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073495, 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   12.06886416
_cell_length_b   12.06886416
_cell_length_c   5.32917433
_cell_angle_alpha   82.96150759
_cell_angle_beta   82.96150759
_cell_angle_gamma   17.67821947
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   233.90021100
_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  0.38843400  0.38843400  0.93389300  1.0
  Mg  Mg1  1  0.61156600  0.61156600  0.06610700  1.0
  Mg  Mg2  1  0.21994000  0.21994000  0.76217100  1.0
  Mg  Mg3  1  0.78006000  0.78006000  0.23782900  1.0
  Si  Si4  1  0.54263700  0.54263700  0.60207400  1.0
  Si  Si5  1  0.45736300  0.45736300  0.39792600  1.0
  Si  Si6  1  0.35095900  0.35095900  0.47152200  1.0
  Si  Si7  1  0.64904100  0.64904100  0.52847800  1.0
  Si  Si8  1  0.95642600  0.95642600  0.12835900  1.0
  Si  Si9  1  0.04357400  0.04357400  0.87164100  1.0
  Si  Si10  1  0.18643300  0.18643300  0.27448700  1.0
  Si  Si11  1  0.81356700  0.81356700  0.72551300  1.0

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