Navigation

HEAS Data Platform · Materials Science Database

Mg2Si

Traditional Materials TRA

MP-ID: mp-1074720 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula
Mg2Si
MP-ID
mp-1074720
Elements
2
Sites
12
Density
2.0615
g/cm³
Volume
247.11
ų
Cell a
5.7570
Å
Cell b
6.1870
Å
Cell c
7.2135
Å
α Angle
74.11
°
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
12.76 6.9378 2.9 (0,0,1)
14.89 5.9505 3.5 (0,1,0)
16.76 5.2887 3.3 (0,1,1)
20.04 4.4303 12.3 (1,0,1)
21.48 4.1375 17.4 (1,1,0)
22.83 3.8947 25.7 (1,1,1)
25.95 3.4337 3.4 (0,1,2)
27.11 3.2888 11.0 (1,1,-1)
29.24 3.0541 29.0 (0,2,1)
30.08 2.9712 5.0 (1,0,2)
30.31 2.9490 30.1 (1,1,2)
31.07 2.8785 47.3 (2,0,0)
33.21 2.6979 16.6 (1,2,1)
33.27 2.6931 1.0 (0,1,-2)
33.71 2.6587 28.9 (2,0,1)
33.90 2.6443 12.8 (0,2,2)
33.92 2.6431 36.2 (1,2,0)
34.62 2.5912 34.5 (2,1,0)
35.51 2.5283 16.4 (2,1,1)
35.95 2.4979 18.0 (0,2,-1)
36.85 2.4394 100.0 (1,1,-2)
37.43 2.4030 41.8 (1,2,2)
37.68 2.3875 29.0 (0,1,3)
38.51 2.3378 12.7 (2,1,-1)
Get direct link

Energy Properties

Formation Energy/atom
0.07985
eV/atom
Energy/atom
-2.81557
eV/atom
Energy above Hull
0.1885
eV/atom
Uncorrected Energy
-2.8392
eV/atom
Volume/atom
20.59
ų
c/a Ratio
1.2530

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0040
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
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
0.787
Family
Mg-based Alloy
Matrix Element
Mg · 0.667

Related Tasks

Related computation task IDs (2)
aaacjdww aaadxciu

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1074720
Reference Citation

The crystal structure and related material properties of Mg2Si were obtained from the Materials Project database (MP-ID: mp-1074720, 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   5.75696600
_cell_length_b   6.18694700
_cell_length_c   7.21347703
_cell_angle_alpha   74.10879162
_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   247.11093359
_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  0.88286800  0.38959800  0.05280100  1.0
  Mg  Mg1  1  0.30034500  0.31764100  0.37445500  1.0
  Mg  Mg2  1  0.30188500  0.75824800  0.49752100  1.0
  Mg  Mg3  1  0.40704400  0.05320400  0.08843700  1.0
  Mg  Mg4  1  0.80188500  0.24175200  0.50247900  1.0
  Mg  Mg5  1  0.90704400  0.94679600  0.91156300  1.0
  Mg  Mg6  1  0.38286800  0.61040200  0.94719900  1.0
  Mg  Mg7  1  0.80034500  0.68235900  0.62554500  1.0
  Si  Si8  1  0.16017700  0.34345900  0.73541000  1.0
  Si  Si9  1  0.66017700  0.65654100  0.26459000  1.0
  Si  Si10  1  0.94532600  0.96639400  0.28015300  1.0
  Si  Si11  1  0.44532600  0.03360600  0.71984700  1.0
Get direct link