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Mg2Si

传统材料 TRA

MP-ID: mp-1018796 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Mg2Si
MP-ID
mp-1018796
Elements
2
Sites
6
Density
2.2603
g/cm³
Volume
112.69
ų
Cell a
4.6246
Å
Cell b
4.6246
Å
Cell c
6.0843
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 12)
2θd (Å)Ihkl
29.36 3.0422 9.6 (0,0,0,2)
37.11 2.4225 100.0 (1,0,-1,2)
38.95 2.3123 99.4 (2,-1,-1,0)
49.51 1.8409 12.1 (2,-1,-1,2)
54.89 1.6727 30.7 (2,0,-2,2)
60.90 1.5211 8.4 (0,0,0,4)
69.34 1.3553 19.7 (3,-1,-2,2)
69.34 1.3553 9.8 (3,-2,-1,2)
70.54 1.3350 16.1 (3,0,-3,0)
74.70 1.2708 27.1 (2,-1,-1,4)
78.19 1.2225 3.2 (3,0,-3,2)
83.64 1.1562 9.9 (4,-2,-2,0)
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Energy Properties

Formation Energy/atom
0.05143
eV/atom
Energy/atom
-2.84399
eV/atom
Energy above Hull
0.1600
eV/atom
Uncorrected Energy
-2.8677
eV/atom
Volume/atom
18.78
ų
c/a Ratio
1.3156

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0105
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000090
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.333
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.806
Family
Mg-based Alloy
Matrix Element
Mg · 0.667

Related Tasks

Related computation task IDs (2)
aaacgaal aaadefus

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1018796
Reference Citation

The crystal structure and related material properties of Mg2Si were obtained from the Materials Project database (MP-ID: mp-1018796, 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   4.62460576
_cell_length_b   4.62460576
_cell_length_c   6.08433400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999655
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si
_chemical_formula_sum   'Mg4 Si2'
_cell_volume   112.69200991
_cell_formula_units_Z   2
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  0.66666700  0.33333300  0.25000000  1.0
  Mg  Mg1  1  0.33333300  0.66666700  0.75000000  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si4  1  0.66666700  0.33333300  0.75000000  1.0
  Si  Si5  1  0.33333300  0.66666700  0.25000000  1.0
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