Mg2Si

Traditional Materials TRA

MP-ID: mp-1074733 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg2Si

MP-ID

mp-1074733

Elements

Sites

Density

2.1811

g/cm³

Volume

233.57

Å³

Cell a

6.0351

Cell b

6.6479

Cell c

6.7662

α Angle

97.60

β Angle

112.04

γ Angle

105.82

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
14.35	6.1707	4.3	(0,1,0)
14.64	6.0509	1.4	(0,0,1)
16.93	5.2386	1.2	(1,0,0)
16.95	5.2315	4.5	(1,0,-1)
17.62	5.0325	1.1	(0,1,-1)
25.42	3.5043	3.3	(1,-1,1)
28.82	3.0982	1.4	(0,2,-1)
29.26	3.0524	1.5	(0,1,-2)
29.53	3.0254	1.8	(0,0,2)
31.50	2.8398	3.3	(1,-1,-2)
31.81	2.8132	1.3	(1,-2,-1)
32.10	2.7884	3.2	(2,-1,0)
34.23	2.6193	1.8	(2,0,0)
34.28	2.6157	2.2	(2,0,-2)
35.10	2.5564	2.3	(1,1,1)
35.68	2.5163	100.0	(0,2,-2)
35.98	2.4958	1.2	(0,2,1)
36.35	2.4716	84.0	(0,1,2)
36.38	2.4694	2.1	(2,-2,0)
36.50	2.4615	96.0	(2,-2,-1)
37.54	2.3958	81.0	(2,1,-1)
37.79	2.3803	1.1	(1,-1,2)
38.72	2.3256	1.4	(1,2,0)
39.02	2.3085	2.5	(2,1,-2)

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Energy Properties

Formation Energy/atom

0.13072

eV/atom

Energy/atom

-2.76470

eV/atom

Energy above Hull

0.2393

eV/atom

Uncorrected Energy

-2.7884

eV/atom

Volume/atom

19.46

Å³

c/a Ratio

1.1211

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.753

Family

Mg-based Alloy

Matrix Element

Mg · 0.667

Related Tasks

Related computation task IDs (2)

aaacjdxd aaaegccd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074733

Reference Citation

The crystal structure and related material properties of Mg2Si were obtained from the Materials Project database (MP-ID: mp-1074733, 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   6.03514100
_cell_length_b   6.64791718
_cell_length_c   6.76621435
_cell_angle_alpha   97.59976312
_cell_angle_beta   112.04014949
_cell_angle_gamma   105.82459272
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si
_chemical_formula_sum   'Mg8 Si4'
_cell_volume   233.56729340
_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  0.02551200  0.82711600  0.90799400  1.0
  Mg  Mg1  1  0.79552800  0.17361200  0.72617000  1.0
  Mg  Mg2  1  0.30018800  0.16862300  0.75406400  1.0
  Mg  Mg3  1  0.79344000  0.51064500  0.11859300  1.0
  Mg  Mg4  1  0.29806000  0.83876200  0.42057200  1.0
  Mg  Mg5  1  0.54675200  0.49155700  0.56377100  1.0
  Mg  Mg6  1  0.29519100  0.51031600  0.08458300  1.0
  Mg  Mg7  1  0.99504900  0.15517600  0.25622000  1.0
  Si  Si8  1  0.11747600  0.53320200  0.63643200  1.0
  Si  Si9  1  0.81991300  0.82424400  0.44777000  1.0
  Si  Si10  1  0.52282200  0.84568900  0.88672900  1.0
  Si  Si11  1  0.49017900  0.12151800  0.19710900  1.0

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