MgSi2

Traditional Materials TRA

MP-ID: mp-1073545 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073545

Elements

Sites

Density

2.6403

g/cm³

Volume

202.45

Å³

Cell a

4.4490

Cell b

5.2780

Cell c

9.6737

α Angle

93.65

β Angle

102.62

γ Angle

112.25

Space Group

Point Group

Crystal System

Triclinic

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
9.49	9.3151	11.4	(0,0,1)
18.41	4.8204	2.0	(0,1,0)
19.06	4.6575	10.3	(0,0,2)
19.31	4.5961	1.2	(0,1,-1)
21.89	4.0596	2.4	(1,0,-1)
22.09	4.0232	1.3	(0,1,1)
22.54	3.9439	1.7	(1,-1,0)
23.34	3.8114	1.6	(1,-1,-1)
24.33	3.6590	1.1	(0,1,-2)
25.36	3.5124	1.4	(1,0,-2)
25.63	3.4755	1.5	(1,-1,1)
28.75	3.1050	1.7	(0,0,3)
31.65	2.8273	18.1	(0,1,-3)
34.95	2.5671	2.5	(1,1,-2)
36.22	2.4801	2.3	(1,-2,1)
36.89	2.4367	8.1	(0,1,3)
37.31	2.4102	1.0	(0,2,0)
38.34	2.3478	100.0	(1,1,1)
38.66	2.3288	23.3	(0,0,4)
39.05	2.3066	28.3	(1,1,-3)
39.16	2.3006	55.8	(1,-1,3)
39.20	2.2980	52.0	(0,2,-2)
39.37	2.2884	57.2	(1,0,-4)
40.01	2.2535	28.2	(1,-2,2)

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Energy Properties

Formation Energy/atom

0.25662

eV/atom

Energy/atom

-3.90374

eV/atom

Energy above Hull

0.3109

eV/atom

Uncorrected Energy

-3.9511

eV/atom

Volume/atom

16.87

Å³

c/a Ratio

2.1744

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0055

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

0.503

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjced aaaeahjl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073545

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073545, 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   4.44900300
_cell_length_b   5.27800026
_cell_length_c   9.67372313
_cell_angle_alpha   93.65090683
_cell_angle_beta   102.62165312
_cell_angle_gamma   112.24951324
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   202.44908595
_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  0.42024000  0.69100400  0.79798700  1.0
  Mg  Mg1  1  0.42709600  0.22213900  0.28947600  1.0
  Mg  Mg2  1  0.07482600  0.59906600  0.21898700  1.0
  Mg  Mg3  1  0.42501100  0.97048500  0.55187900  1.0
  Si  Si4  1  0.37954700  0.39453600  0.02520500  1.0
  Si  Si5  1  0.09456300  0.86976800  0.97848800  1.0
  Si  Si6  1  0.74561400  0.59134100  0.57185100  1.0
  Si  Si7  1  0.77090800  0.85361700  0.36429100  1.0
  Si  Si8  1  0.77386200  0.34683200  0.86854600  1.0
  Si  Si9  1  0.72313000  0.05839000  0.07166900  1.0
  Si  Si10  1  0.09063900  0.33429200  0.51870500  1.0
  Si  Si11  1  0.07533100  0.06852900  0.74314400  1.0

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