Mg2Si

Traditional Materials TRA

MP-ID: mp-1074632 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg2Si

MP-ID

mp-1074632

Elements

Sites

Density

2.1278

g/cm³

Volume

239.41

Å³

Cell a

5.7467

Cell b

5.8691

Cell c

7.9971

α Angle

100.79

β Angle

108.72

γ Angle

102.64

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
16.11	5.5003	13.1	(0,1,0)
16.82	5.2706	28.3	(1,0,-1)
17.29	5.1278	2.2	(0,1,-1)
19.68	4.5105	2.0	(1,-1,0)
22.82	3.8963	1.1	(0,1,1)
24.23	3.6732	12.7	(1,-1,1)
24.47	3.6373	4.8	(0,0,2)
24.54	3.6281	13.0	(1,0,1)
25.32	3.5180	8.8	(0,1,-2)
26.92	3.3126	2.1	(1,1,0)
28.06	3.1797	4.4	(1,1,-2)
29.99	2.9800	3.5	(1,-1,-2)
31.41	2.8482	17.8	(0,2,-1)
31.93	2.8025	19.7	(1,-2,0)
32.56	2.7502	42.6	(0,2,0)
32.57	2.7496	17.3	(2,-1,-1)
33.09	2.7068	26.4	(0,1,2)
33.14	2.7030	3.2	(1,-1,2)
33.33	2.6883	84.8	(1,-2,1)
33.46	2.6781	3.9	(2,-1,0)
34.01	2.6358	4.0	(1,1,1)
34.02	2.6353	67.1	(2,0,-2)
34.41	2.6064	3.7	(1,0,-3)
34.55	2.5963	64.5	(2,0,0)

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Energy Properties

Formation Energy/atom

0.02820

eV/atom

Energy/atom

-2.86722

eV/atom

Energy above Hull

0.1368

eV/atom

Uncorrected Energy

-2.8909

eV/atom

Volume/atom

19.95

Å³

c/a Ratio

1.3916

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0025

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

0.821

Family

Mg-based Alloy

Matrix Element

Mg · 0.667

Related Tasks

Related computation task IDs (2)

aaacjduw aaadwzou

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074632

Reference Citation

The crystal structure and related material properties of Mg2Si were obtained from the Materials Project database (MP-ID: mp-1074632, 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   5.74667700
_cell_length_b   5.86908717
_cell_length_c   7.99707643
_cell_angle_alpha   100.78722861
_cell_angle_beta   108.71548709
_cell_angle_gamma   102.63956875
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si
_chemical_formula_sum   'Mg8 Si4'
_cell_volume   239.40900477
_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  0.39705800  0.75163600  0.54893600  1.0
  Mg  Mg1  1  0.45170400  0.62598100  0.16579200  1.0
  Mg  Mg2  1  0.07512600  0.63893400  0.78415200  1.0
  Mg  Mg3  1  0.60294200  0.24836400  0.45106400  1.0
  Mg  Mg4  1  0.54829600  0.37401900  0.83420800  1.0
  Mg  Mg5  1  0.92487400  0.36106600  0.21584800  1.0
  Mg  Mg6  1  0.03426500  0.86979700  0.18796200  1.0
  Mg  Mg7  1  0.96573500  0.13020300  0.81203800  1.0
  Si  Si8  1  0.39790100  0.12077600  0.07419400  1.0
  Si  Si9  1  0.12586900  0.20935300  0.51772000  1.0
  Si  Si10  1  0.87413100  0.79064700  0.48228000  1.0
  Si  Si11  1  0.60209900  0.87922400  0.92580600  1.0

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