Mg2Si

Traditional Materials TRA

MP-ID: mp-1074729 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg2Si

MP-ID

mp-1074729

Elements

Sites

Density

2.1509

g/cm³

Volume

236.84

Å³

Cell a

5.2029

Cell b

5.5072

Cell c

8.4617

α Angle

81.22

β Angle

81.50

γ Angle

86.76

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
10.69	8.2788	9.3	(0,0,1)
16.30	5.4393	4.2	(0,1,0)
18.16	4.8855	5.7	(0,1,1)
18.99	4.6740	2.6	(1,0,1)
21.47	4.1394	3.0	(0,0,2)
21.59	4.1160	11.9	(1,0,-1)
23.39	3.8034	9.6	(1,1,0)
23.64	3.7636	17.7	(1,1,1)
24.23	3.6737	2.2	(1,-1,0)
25.06	3.5539	4.4	(0,1,2)
28.40	3.1427	1.9	(1,1,2)
28.95	3.0839	3.7	(0,1,-2)
32.44	2.7596	16.7	(0,0,3)
32.55	2.7505	13.7	(1,-1,2)
32.93	2.7197	5.8	(0,2,0)
33.13	2.7037	51.8	(0,2,1)
34.22	2.6204	25.4	(0,1,3)
34.65	2.5885	22.6	(1,0,3)
34.89	2.5713	67.5	(2,0,0)
35.05	2.5600	27.2	(2,0,1)
35.19	2.5505	64.4	(1,1,-2)
36.05	2.4916	64.6	(1,1,3)
36.24	2.4786	28.9	(0,2,-1)
36.27	2.4767	36.0	(1,2,1)

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Energy Properties

Formation Energy/atom

0.03560

eV/atom

Energy/atom

-2.85982

eV/atom

Energy above Hull

0.1442

eV/atom

Uncorrected Energy

-2.8835

eV/atom

Volume/atom

19.74

Å³

c/a Ratio

1.6263

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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

Mg · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.333

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.816

Family

Mg-based Alloy

Matrix Element

Mg · 0.667

Related Tasks

Related computation task IDs (2)

aaacjdwy aaadbtai

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074729

Reference Citation

The crystal structure and related material properties of Mg2Si were obtained from the Materials Project database (MP-ID: mp-1074729, 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_Mg2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.20292500
_cell_length_b   5.50717066
_cell_length_c   8.46166838
_cell_angle_alpha   81.21634495
_cell_angle_beta   81.50005628
_cell_angle_gamma   86.76041906
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si
_chemical_formula_sum   'Mg8 Si4'
_cell_volume   236.83719816
_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  0.71903200  0.55261000  0.61066300  1.0
  Mg  Mg1  1  0.33529500  0.76334500  0.99204400  1.0
  Mg  Mg2  1  0.81569200  0.68130600  0.22104900  1.0
  Mg  Mg3  1  0.21095600  0.87193900  0.61080600  1.0
  Mg  Mg4  1  0.18430800  0.31869400  0.77895100  1.0
  Mg  Mg5  1  0.78904400  0.12806100  0.38919400  1.0
  Mg  Mg6  1  0.28096800  0.44739000  0.38933700  1.0
  Mg  Mg7  1  0.66470500  0.23665500  0.00795600  1.0
  Si  Si8  1  0.86365600  0.72231400  0.89119300  1.0
  Si  Si9  1  0.13634400  0.27768600  0.10880700  1.0
  Si  Si10  1  0.34174100  0.95824400  0.28386200  1.0
  Si  Si11  1  0.65825900  0.04175600  0.71613800  1.0

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