MgSi2

Traditional Materials TRA

MP-ID: mp-1100462 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1100462

Elements

Sites

Density

2.4212

g/cm³

Volume

220.77

Å³

Cell a

3.8276

Cell b

6.4083

Cell c

9.2501

α Angle

76.70

β Angle

89.03

γ Angle

89.54

Space Group

P-1

Point Group

-1

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
9.83	9.0009	8.2	(0,0,1)
14.20	6.2364	61.7	(0,1,0)
15.31	5.7868	17.8	(0,1,1)
19.09	4.6500	6.4	(0,1,-1)
19.73	4.5005	1.3	(0,0,2)
21.53	4.1275	1.1	(0,1,2)
26.97	3.3064	1.8	(0,1,-2)
27.29	3.2681	11.9	(1,1,0)
27.40	3.2556	14.6	(1,-1,0)
27.77	3.2127	1.8	(1,1,1)
28.05	3.1814	6.8	(0,2,1)
28.13	3.1719	2.2	(1,-1,-1)
29.78	3.0003	2.4	(0,0,3)
29.93	2.9851	16.0	(0,1,3)
30.17	2.9619	24.2	(1,-1,1)
30.32	2.9480	29.8	(1,1,-1)
30.43	2.9380	24.3	(1,0,2)
30.91	2.8934	26.0	(1,0,-2)
31.61	2.8305	21.7	(1,1,2)
32.17	2.7828	25.6	(1,-1,-2)
32.48	2.7568	8.8	(0,2,-1)
35.73	2.5133	25.3	(1,-1,2)
36.06	2.4908	18.8	(1,1,-2)
36.08	2.4893	2.3	(0,1,-3)

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Energy Properties

Formation Energy/atom

0.24497

eV/atom

Energy/atom

-3.91540

eV/atom

Energy above Hull

0.2993

eV/atom

Uncorrected Energy

-3.9627

eV/atom

Volume/atom

18.40

Å³

c/a Ratio

2.4167

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0035

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

0.503

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (1)

aaaeadgs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1100462

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1100462, 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   3.82758300
_cell_length_b   6.40832378
_cell_length_c   9.25010256
_cell_angle_alpha   76.70014316
_cell_angle_beta   89.03066858
_cell_angle_gamma   89.53861205
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   220.77119796
_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  0.24414300  0.00392000  0.85247300  1.0
  Mg  Mg1  1  0.75585700  0.99608000  0.14752700  1.0
  Mg  Mg2  1  0.25596700  0.20811900  0.37371800  1.0
  Mg  Mg3  1  0.74403300  0.79188100  0.62628200  1.0
  Si  Si4  1  0.76444500  0.43116900  0.15574800  1.0
  Si  Si5  1  0.73810300  0.33001300  0.89126000  1.0
  Si  Si6  1  0.24515100  0.44973300  0.60145300  1.0
  Si  Si7  1  0.25387700  0.79361200  0.36886900  1.0
  Si  Si8  1  0.23555500  0.56883100  0.84425200  1.0
  Si  Si9  1  0.26189700  0.66998700  0.10874000  1.0
  Si  Si10  1  0.75484900  0.55026700  0.39854700  1.0
  Si  Si11  1  0.74612300  0.20638800  0.63113100  1.0

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