Mg2Si

Traditional Materials TRA

MP-ID: mp-1074637 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Mg2Si

MP-ID

mp-1074637

Elements

Sites

Density

2.2658

g/cm³

Volume

224.83

Å³

Cell a

5.9026

Cell b

5.9026

Cell c

7.2665

α Angle

88.88

β Angle

88.88

γ Angle

62.66

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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 19)

2θ	d (Å)	I	hkl
36.58	2.4565	100.0	(2,0,-2,-1)
37.13	2.4215	47.5	(0,0,0,3)
37.50	2.3981	46.8	(2,2,-4,1)
42.27	2.1378	65.6	(2,0,-2,2)
44.21	2.0487	28.2	(2,2,-4,-2)
60.31	1.5347	11.0	(2,-2,0,0)
62.33	1.4897	9.9	(2,2,-4,4)
62.57	1.4846	18.9	(2,0,-2,-4)
63.08	1.4738	19.0	(4,2,-6,0)
72.99	1.2963	12.0	(2,-2,0,3)
73.22	1.2926	12.1	(4,0,-4,1)
74.25	1.2773	11.3	(2,0,-2,5)
74.73	1.2704	11.4	(4,2,-6,3)
76.31	1.2479	10.2	(4,2,-6,-3)
76.41	1.2464	5.0	(2,2,-4,-5)
77.12	1.2368	5.1	(4,4,-8,-1)
77.75	1.2283	9.9	(4,0,-4,-2)
79.10	1.2108	4.6	(0,0,0,6)
80.02	1.1991	4.7	(4,4,-8,2)

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Energy Properties

Formation Energy/atom

0.10083

eV/atom

Energy/atom

-2.79459

eV/atom

Energy above Hull

0.2094

eV/atom

Uncorrected Energy

-2.8183

eV/atom

Volume/atom

18.74

Å³

c/a Ratio

1.2311

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

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

0.773

Family

Mg-based Alloy

Matrix Element

Mg · 0.667

Related Tasks

Related computation task IDs (2)

aaacjdvw aaaechcn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074637

Reference Citation

The crystal structure and related material properties of Mg2Si were obtained from the Materials Project database (MP-ID: mp-1074637, 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   5.90256465
_cell_length_b   5.90256465
_cell_length_c   7.26646516
_cell_angle_alpha   88.87784220
_cell_angle_beta   88.87784220
_cell_angle_gamma   62.66385250
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si
_chemical_formula_sum   'Mg8 Si4'
_cell_volume   224.83489979
_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  0.50000000  0.00000000  0.50000000  1.0
  Mg  Mg1  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.17547800  0.66694200  0.82320900  1.0
  Mg  Mg3  1  0.82452200  0.33305800  0.17679100  1.0
  Mg  Mg4  1  0.33305800  0.82452200  0.17679100  1.0
  Mg  Mg5  1  0.66694200  0.17547800  0.82320900  1.0
  Mg  Mg6  1  0.16530400  0.16530400  0.84019700  1.0
  Mg  Mg7  1  0.83469600  0.83469600  0.15980300  1.0
  Si  Si8  1  0.33242500  0.33242500  0.16813200  1.0
  Si  Si9  1  0.66757500  0.66757500  0.83186800  1.0
  Si  Si10  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si11  1  0.50000000  0.50000000  0.50000000  1.0

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