Navigation

HEAS Data Platform · Materials Science Database

Mg2Si

Traditional Materials TRA

MP-ID: mp-1074641 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula
Mg2Si
MP-ID
mp-1074641
Elements
2
Sites
12
Density
2.1671
g/cm³
Volume
235.08
ų
Cell a
5.4916
Å
Cell b
5.1652
Å
Cell c
8.4551
Å
α Angle
78.58
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
No
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
10.67 8.2876 4.3 (0,0,1)
17.52 5.0628 3.0 (0,1,0)
18.64 4.7602 7.0 (0,1,1)
19.39 4.5778 7.6 (1,0,1)
21.44 4.1438 2.2 (0,0,2)
23.91 3.7223 7.7 (1,1,0)
24.93 3.5721 4.9 (0,1,2)
27.66 3.2246 6.0 (1,1,-1)
29.84 2.9944 3.6 (1,1,2)
30.46 2.9344 4.1 (0,1,-2)
32.41 2.7625 8.8 (0,0,3)
32.61 2.7458 16.9 (2,0,0)
33.74 2.6563 13.1 (0,1,3)
34.41 2.6065 41.1 (2,0,1)
34.66 2.5881 42.3 (1,1,-2)
34.95 2.5672 30.3 (0,2,1)
35.46 2.5314 27.9 (0,2,0)
36.41 2.4679 61.4 (1,0,3)
37.25 2.4137 90.8 (2,1,0)
37.62 2.3912 100.0 (1,1,3)
37.80 2.3801 2.6 (0,2,2)
37.83 2.3785 19.4 (2,1,1)
38.72 2.3256 37.2 (1,2,1)
39.19 2.2989 28.8 (1,2,0)
Get direct link

Energy Properties

Formation Energy/atom
0.03358
eV/atom
Energy/atom
-2.86184
eV/atom
Energy above Hull
0.1422
eV/atom
Uncorrected Energy
-2.8855
eV/atom
Volume/atom
19.59
ų
c/a Ratio
1.5397

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0409
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000170
μB/ų

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
A
Score
0.818
Family
Mg-based Alloy
Matrix Element
Mg · 0.667

Related Tasks

Related computation task IDs (2)
aaacjdtv aaadxchk

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1074641
Reference Citation

The crystal structure and related material properties of Mg2Si were obtained from the Materials Project database (MP-ID: mp-1074641, 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
Raw CIF Data 
# generated using pymatgen
data_Mg2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49156900
_cell_length_b   5.16516200
_cell_length_c   8.45506569
_cell_angle_alpha   78.57632789
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si
_chemical_formula_sum   'Mg8 Si4'
_cell_volume   235.07551274
_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  0.90799700  0.05407500  0.71256600  1.0
  Mg  Mg1  1  0.18633900  0.49463100  0.12232400  1.0
  Mg  Mg2  1  0.68633900  0.50536900  0.87767600  1.0
  Mg  Mg3  1  0.39939700  0.34763700  0.50754000  1.0
  Mg  Mg4  1  0.40799700  0.94592500  0.28743400  1.0
  Mg  Mg5  1  0.38605900  0.00360800  0.90454300  1.0
  Mg  Mg6  1  0.88605900  0.99639200  0.09545700  1.0
  Mg  Mg7  1  0.89939700  0.65236300  0.49246000  1.0
  Si  Si8  1  0.16970200  0.50778900  0.79235500  1.0
  Si  Si9  1  0.95091400  0.18905200  0.38191400  1.0
  Si  Si10  1  0.45091400  0.81094800  0.61808600  1.0
  Si  Si11  1  0.66970200  0.49221100  0.20764500  1.0
Get direct link