Mg2Si

Traditional Materials TRA

MP-ID: mp-1074753 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg2Si

MP-ID

mp-1074753

Elements

Sites

Density

2.0471

g/cm³

Volume

248.85

Å³

Cell a

5.3922

Cell b

6.3594

Cell c

7.7351

α Angle

108.06

β Angle

90.18

γ Angle

98.80

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
12.05	7.3435	6.0	(0,0,1)
14.85	5.9664	7.2	(0,1,0)
16.66	5.3209	1.3	(1,0,0)
20.07	4.4235	1.6	(1,0,-1)
20.49	4.3353	1.4	(1,-1,0)
21.14	4.2025	23.1	(1,0,1)
21.80	4.0768	44.0	(1,-1,1)
21.95	4.0497	10.6	(0,1,1)
24.14	3.6864	18.6	(0,1,-2)
24.24	3.6718	2.6	(0,0,2)
25.72	3.4642	24.1	(1,-1,-1)
28.54	3.1276	9.4	(0,2,-1)
28.79	3.1012	2.5	(1,0,-2)
28.82	3.0976	14.0	(1,-1,2)
29.53	3.0253	13.6	(1,1,1)
29.95	2.9832	54.3	(0,2,0)
30.96	2.8880	31.6	(1,-2,1)
31.93	2.8031	27.5	(1,-2,0)
32.17	2.7823	2.7	(0,2,-2)
32.40	2.7635	6.3	(0,1,2)
33.69	2.6605	20.5	(2,0,0)
34.62	2.5910	25.6	(2,-1,0)
34.70	2.5854	15.8	(1,-2,2)
34.81	2.5773	20.6	(1,-1,-2)

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Energy Properties

Formation Energy/atom

0.02222

eV/atom

Energy/atom

-2.87320

eV/atom

Energy above Hull

0.1308

eV/atom

Uncorrected Energy

-2.8969

eV/atom

Volume/atom

20.74

Å³

c/a Ratio

1.4345

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0028

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

0.825

Family

Mg-based Alloy

Matrix Element

Mg · 0.667

Related Tasks

Related computation task IDs (2)

aaacjdxw aaadxdrq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074753

Reference Citation

The crystal structure and related material properties of Mg2Si were obtained from the Materials Project database (MP-ID: mp-1074753, 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   5.39219900
_cell_length_b   6.35943997
_cell_length_c   7.73512150
_cell_angle_alpha   108.05628150
_cell_angle_beta   90.18309949
_cell_angle_gamma   98.80377220
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si
_chemical_formula_sum   'Mg8 Si4'
_cell_volume   248.85176122
_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  0.79730500  0.89762400  0.60233100  1.0
  Mg  Mg1  1  0.05120900  0.75272900  0.97138400  1.0
  Mg  Mg2  1  0.52203300  0.66136600  0.19652600  1.0
  Mg  Mg3  1  0.28117200  0.63536600  0.58013900  1.0
  Mg  Mg4  1  0.47796700  0.33863400  0.80347400  1.0
  Mg  Mg5  1  0.71882800  0.36463400  0.41986100  1.0
  Mg  Mg6  1  0.20269500  0.10237600  0.39766900  1.0
  Mg  Mg7  1  0.94879100  0.24727100  0.02861600  1.0
  Si  Si8  1  0.57554500  0.83501700  0.90199800  1.0
  Si  Si9  1  0.42445500  0.16498300  0.09800200  1.0
  Si  Si10  1  0.02248700  0.66689300  0.29617000  1.0
  Si  Si11  1  0.97751300  0.33310700  0.70383000  1.0

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