Mg2Si

Traditional Materials TRA

MP-ID: mp-1074667 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg2Si

MP-ID

mp-1074667

Elements

Sites

Density

2.0677

g/cm³

Volume

246.37

Å³

Cell a

5.4248

Cell b

6.2642

Cell c

7.6884

α Angle

88.59

β Angle

70.61

γ Angle

89.25

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
12.21	7.2507	3.3	(0,0,1)
14.14	6.2623	14.6	(0,1,0)
17.33	5.1171	13.0	(1,0,0)
17.59	5.0426	31.9	(1,0,1)
18.52	4.7904	2.2	(0,1,1)
18.92	4.6899	1.0	(0,1,-1)
22.38	3.9726	6.3	(1,1,0)
22.41	3.9665	1.9	(1,1,1)
22.86	3.8897	3.3	(1,-1,1)
24.39	3.6492	19.0	(1,0,-1)
24.56	3.6254	1.2	(0,0,2)
28.22	3.1627	7.2	(1,-1,-1)
28.39	3.1432	1.6	(1,1,-1)
28.48	3.1343	7.6	(1,1,2)
28.72	3.1088	10.8	(0,1,-2)
30.86	2.8972	48.1	(0,2,1)
31.36	2.8524	56.8	(0,2,-1)
33.04	2.7115	35.0	(2,0,1)
33.38	2.6842	17.6	(1,2,1)
33.47	2.6770	42.0	(1,2,0)
33.63	2.6647	44.0	(1,-2,0)
34.00	2.6365	13.9	(1,-2,1)
34.75	2.5816	75.4	(1,0,-2)
35.07	2.5586	90.8	(2,0,0)

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Energy Properties

Formation Energy/atom

0.05570

eV/atom

Energy/atom

-2.83972

eV/atom

Energy above Hull

0.1643

eV/atom

Uncorrected Energy

-2.8634

eV/atom

Volume/atom

20.53

Å³

c/a Ratio

1.4173

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0170

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

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

0.803

Family

Mg-based Alloy

Matrix Element

Mg · 0.667

Related Tasks

Related computation task IDs (2)

aaacjdvb aaadxctp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074667

Reference Citation

The crystal structure and related material properties of Mg2Si were obtained from the Materials Project database (MP-ID: mp-1074667, 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   5.42482100
_cell_length_b   6.26422063
_cell_length_c   7.68835961
_cell_angle_alpha   88.59365940
_cell_angle_beta   70.61193168
_cell_angle_gamma   89.25282756
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si
_chemical_formula_sum   'Mg8 Si4'
_cell_volume   246.37436950
_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  0.22923300  0.63121600  0.51721600  1.0
  Mg  Mg1  1  0.79882900  0.87562400  0.91755200  1.0
  Mg  Mg2  1  0.77131600  0.87531800  0.44625800  1.0
  Mg  Mg3  1  0.80565300  0.37695800  0.87764000  1.0
  Mg  Mg4  1  0.22868400  0.12468200  0.55374200  1.0
  Mg  Mg5  1  0.20117100  0.12437600  0.08244800  1.0
  Mg  Mg6  1  0.19434700  0.62304200  0.12236000  1.0
  Mg  Mg7  1  0.77076700  0.36878400  0.48278400  1.0
  Si  Si8  1  0.62789500  0.17374500  0.21526900  1.0
  Si  Si9  1  0.35119300  0.42792800  0.79043800  1.0
  Si  Si10  1  0.37210500  0.82625500  0.78473100  1.0
  Si  Si11  1  0.64880700  0.57207200  0.20956200  1.0

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