Mg2Si

Traditional Materials TRA

MP-ID: mp-1074780 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg2Si

MP-ID

mp-1074780

Elements

Sites

Density

2.1725

g/cm³

Volume

234.49

Å³

Cell a

5.1119

Cell b

6.1123

Cell c

7.9894

α Angle

105.75

β Angle

99.17

γ Angle

95.73

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
11.73	7.5424	3.0	(0,0,1)
16.30	5.4387	1.0	(0,1,-1)
21.65	4.1045	1.7	(1,-1,0)
23.21	3.8320	2.8	(1,0,1)
24.08	3.6960	6.5	(0,1,-2)
24.21	3.6756	5.0	(1,1,-1)
26.71	3.3371	5.5	(1,0,-2)
29.51	3.0266	8.7	(0,2,-1)
30.75	2.9079	14.7	(0,2,0)
31.16	2.8702	2.2	(1,1,1)
31.46	2.8434	6.7	(1,-1,2)
32.94	2.7193	4.2	(0,2,-2)
32.99	2.7151	2.5	(1,-1,-2)
33.24	2.6952	10.8	(1,-2,0)
33.40	2.6830	3.7	(1,-2,1)
34.48	2.6015	10.5	(0,1,-3)
35.64	2.5191	3.4	(2,0,-1)
35.89	2.5018	2.5	(1,2,-1)
36.00	2.4945	83.4	(2,0,0)
36.21	2.4806	100.0	(0,2,1)
36.76	2.4450	12.0	(1,1,-3)
36.77	2.4446	95.7	(1,0,-3)
37.01	2.4289	16.3	(2,-1,0)
37.67	2.3882	88.6	(1,-2,2)

Get direct link

Energy Properties

Formation Energy/atom

0.08022

eV/atom

Energy/atom

-2.81520

eV/atom

Energy above Hull

0.1888

eV/atom

Uncorrected Energy

-2.8389

eV/atom

Volume/atom

19.54

Å³

c/a Ratio

1.5629

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

0.787

Family

Mg-based Alloy

Matrix Element

Mg · 0.667

Related Tasks

Related computation task IDs (2)

aaacjdzh aaadxegc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074780

Reference Citation

The crystal structure and related material properties of Mg2Si were obtained from the Materials Project database (MP-ID: mp-1074780, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Mg2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11193800
_cell_length_b   6.11234182
_cell_length_c   7.98942698
_cell_angle_alpha   105.74778117
_cell_angle_beta   99.16714909
_cell_angle_gamma   95.73385534
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si
_chemical_formula_sum   'Mg8 Si4'
_cell_volume   234.49104344
_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  0.04879300  0.74611500  0.98677000  1.0
  Mg  Mg1  1  0.98519500  0.14887100  0.35046900  1.0
  Mg  Mg2  1  0.43130500  0.34144900  0.82643800  1.0
  Mg  Mg3  1  0.01480500  0.85112900  0.64953100  1.0
  Mg  Mg4  1  0.95120700  0.25388500  0.01323000  1.0
  Mg  Mg5  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg6  1  0.50000000  0.00000000  0.50000000  1.0
  Mg  Mg7  1  0.56869500  0.65855100  0.17356200  1.0
  Si  Si8  1  0.45425000  0.15435200  0.13312200  1.0
  Si  Si9  1  0.54575000  0.84564800  0.86687800  1.0
  Si  Si10  1  0.09110800  0.66367600  0.30964500  1.0
  Si  Si11  1  0.90889200  0.33632400  0.69035500  1.0

Get direct link