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Mg2Si

Traditional Materials TRA

MP-ID: mp-1074730 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula
Mg2Si
MP-ID
mp-1074730
Elements
2
Sites
12
Density
2.0861
g/cm³
Volume
244.20
ų
Cell a
7.2634
Å
Cell b
4.9547
Å
Cell c
6.7888
Å
α Angle
88.25
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
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
17.89 4.9585 11.5 (1,0,1)
17.91 4.9524 19.6 (0,1,0)
24.51 3.6317 3.8 (2,0,0)
25.13 3.5439 17.9 (1,1,1)
25.71 3.4655 1.2 (1,1,-1)
26.27 3.3928 20.5 (0,0,2)
27.86 3.2020 2.5 (2,0,1)
29.05 3.0740 2.8 (1,0,2)
30.52 2.9286 4.9 (2,1,0)
31.50 2.8398 11.2 (0,1,2)
32.44 2.7599 1.7 (0,1,-2)
33.10 2.7068 64.1 (2,1,1)
33.55 2.6714 1.3 (2,1,-1)
33.89 2.6448 54.7 (1,1,2)
34.77 2.5799 89.4 (1,1,-2)
36.23 2.4792 99.6 (2,0,2)
36.28 2.4762 48.4 (0,2,0)
38.41 2.3438 28.3 (1,2,0)
39.52 2.2803 8.3 (3,0,1)
40.32 2.2371 11.5 (2,1,2)
40.35 2.2354 40.1 (1,2,1)
41.08 2.1974 5.0 (2,1,-2)
41.11 2.1958 16.6 (1,2,-1)
41.52 2.1751 100.0 (3,1,0)
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Energy Properties

Formation Energy/atom
0.03513
eV/atom
Energy/atom
-2.86029
eV/atom
Energy above Hull
0.1437
eV/atom
Uncorrected Energy
-2.8840
eV/atom
Volume/atom
20.35
ų
c/a Ratio
0.9347

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.817
Family
Mg-based Alloy
Matrix Element
Mg · 0.667

Related Tasks

Related computation task IDs (2)
aaacjdwz aaaefpvq

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1074730
Reference Citation

The crystal structure and related material properties of Mg2Si were obtained from the Materials Project database (MP-ID: mp-1074730, 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   7.26339900
_cell_length_b   4.95472900
_cell_length_c   6.78880921
_cell_angle_alpha   88.24617619
_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   244.20239487
_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  0.59968700  0.17978600  0.69258700  1.0
  Mg  Mg1  1  0.28625600  0.34189000  0.00123800  1.0
  Mg  Mg2  1  0.40031300  0.82021400  0.30741300  1.0
  Mg  Mg3  1  0.78625600  0.65811000  0.49876200  1.0
  Mg  Mg4  1  0.71374400  0.65811000  0.99876200  1.0
  Mg  Mg5  1  0.09968700  0.82021400  0.80741300  1.0
  Mg  Mg6  1  0.21374400  0.34189000  0.50123800  1.0
  Mg  Mg7  1  0.90031300  0.17978600  0.19258700  1.0
  Si  Si8  1  0.94787000  0.30116900  0.77950200  1.0
  Si  Si9  1  0.55213000  0.30116900  0.27950200  1.0
  Si  Si10  1  0.05213000  0.69883100  0.22049800  1.0
  Si  Si11  1  0.44787000  0.69883100  0.72049800  1.0
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