Mg2Si

Traditional Materials TRA

MP-ID: mp-1074681 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg2Si

MP-ID

mp-1074681

Elements

Sites

Density

2.2341

g/cm³

Volume

228.02

Å³

Cell a

5.9324

Cell b

5.9655

Cell c

8.0093

α Angle

72.49

β Angle

69.25

γ Angle

60.56

Space Group

Point Group

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
11.96	7.3986	1.3	(0,0,1)
17.72	5.0042	1.3	(1,0,0)
19.46	4.5622	2.4	(0,1,1)
22.57	3.9396	2.5	(0,1,-1)
25.85	3.4467	1.6	(1,1,-1)
30.04	2.9743	3.0	(1,2,1)
31.58	2.8332	1.6	(1,2,0)
31.95	2.8013	1.6	(0,1,-2)
32.34	2.7685	1.4	(2,1,0)
33.29	2.6916	1.7	(1,2,2)
33.51	2.6740	1.4	(1,0,-2)
34.00	2.6367	1.8	(1,1,3)
34.88	2.5722	8.5	(2,0,1)
34.97	2.5660	15.2	(0,2,0)
35.00	2.5634	14.2	(2,2,1)
35.19	2.5502	60.8	(0,2,1)
35.89	2.5021	4.7	(2,0,0)
35.99	2.4953	1.8	(1,1,-2)
36.35	2.4712	6.6	(2,2,2)
36.43	2.4662	100.0	(0,0,3)
37.37	2.4066	2.4	(1,2,-1)
37.53	2.3965	1.4	(1,-1,2)
37.87	2.3759	73.5	(2,2,0)
37.94	2.3715	4.7	(0,1,3)

Get direct link

Energy Properties

Formation Energy/atom

0.07711

eV/atom

Energy/atom

-2.81831

eV/atom

Energy above Hull

0.1857

eV/atom

Uncorrected Energy

-2.8420

eV/atom

Volume/atom

19.00

Å³

c/a Ratio

1.3501

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

0.789

Family

Mg-based Alloy

Matrix Element

Mg · 0.667

Related Tasks

Related computation task IDs (2)

aaacjdvr aaaeclge

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074681

Reference Citation

The crystal structure and related material properties of Mg2Si were obtained from the Materials Project database (MP-ID: mp-1074681, 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   5.93236000
_cell_length_b   5.96547598
_cell_length_c   8.00932459
_cell_angle_alpha   72.49366509
_cell_angle_beta   69.24998410
_cell_angle_gamma   60.56001292
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si
_chemical_formula_sum   'Mg8 Si4'
_cell_volume   228.02285561
_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  0.46100400  0.83226300  0.64128500  1.0
  Mg  Mg1  1  0.24140600  0.11700100  0.31340800  1.0
  Mg  Mg2  1  0.75203300  0.08442500  0.33660600  1.0
  Mg  Mg3  1  0.06281900  0.79028400  0.99307300  1.0
  Mg  Mg4  1  0.26361400  0.58630200  0.34504300  1.0
  Mg  Mg5  1  0.94459300  0.33492000  0.67175300  1.0
  Mg  Mg6  1  0.42706200  0.32952900  0.70745700  1.0
  Mg  Mg7  1  0.56256400  0.83321100  0.99151700  1.0
  Si  Si8  1  0.00647500  0.29989900  0.02157600  1.0
  Si  Si9  1  0.96687100  0.84147800  0.64729800  1.0
  Si  Si10  1  0.75014500  0.60284300  0.32473200  1.0
  Si  Si11  1  0.56188400  0.34795500  0.00614400  1.0

Get direct link