MgSi2

Traditional Materials TRA

MP-ID: mp-1073274 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073274

Elements

Sites

Density

2.3968

g/cm³

Volume

223.02

Å³

Cell a

5.7828

Cell b

5.7828

Cell c

11.5431

α Angle

71.29

β Angle

71.29

γ Angle

37.89

Space Group

Point Group

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
8.14	10.8589	3.2	(0,0,1)
16.33	5.4295	3.7	(0,0,2)
16.37	5.4143	10.9	(1,1,1)
17.23	5.1453	2.5	(1,1,0)
19.33	4.5925	15.7	(1,1,2)
21.47	4.1383	1.3	(1,1,-1)
24.59	3.6196	2.2	(0,0,3)
24.81	3.5880	2.4	(1,1,3)
25.63	3.4758	6.7	(1,0,1)
27.48	3.2459	7.9	(1,0,-1)
27.64	3.2279	3.3	(1,1,-2)
28.53	3.1289	7.9	(1,0,2)
31.62	2.8296	5.4	(1,1,4)
31.82	2.8124	15.7	(1,0,-2)
32.95	2.7187	5.3	(2,2,1)
33.00	2.7147	59.1	(0,0,4)
33.09	2.7072	5.1	(2,2,2)
33.34	2.6873	25.8	(1,0,3)
34.28	2.6155	100.0	(2,1,1)
34.81	2.5775	18.0	(1,1,-3)
35.15	2.5531	21.6	(2,1,2)
35.29	2.5435	17.5	(2,2,3)
35.44	2.5326	50.2	(2,1,0)
37.62	2.3911	8.3	(1,0,-3)

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Energy Properties

Formation Energy/atom

0.18238

eV/atom

Energy/atom

-3.97798

eV/atom

Energy above Hull

0.2367

eV/atom

Uncorrected Energy

-4.0253

eV/atom

Volume/atom

18.59

Å³

c/a Ratio

1.9961

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

0.545

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjbsm aaadedcw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073274

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073274, 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   5.78277423
_cell_length_b   5.78277423
_cell_length_c   11.54308991
_cell_angle_alpha   71.28960330
_cell_angle_beta   71.28960330
_cell_angle_gamma   37.89153712
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   223.02156860
_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  0.22513800  0.22513800  0.17419200  1.0
  Mg  Mg1  1  0.15258400  0.15258400  0.83871700  1.0
  Mg  Mg2  1  0.77486400  0.77486400  0.58574900  1.0
  Mg  Mg3  1  0.51471200  0.51471200  0.37288000  1.0
  Si  Si4  1  0.80694900  0.80694900  0.96424300  1.0
  Si  Si5  1  0.58026500  0.58026500  0.10074300  1.0
  Si  Si6  1  0.84094100  0.84094100  0.32646900  1.0
  Si  Si7  1  0.07319700  0.07319700  0.62856300  1.0
  Si  Si8  1  0.94305100  0.94305100  0.10146400  1.0
  Si  Si9  1  0.42430200  0.42430200  0.85168500  1.0
  Si  Si10  1  0.42984100  0.42984100  0.64309500  1.0
  Si  Si11  1  0.19900500  0.19900500  0.41205900  1.0

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