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HEAS Data Platform · Materials Science Database

Mg7Si

传统材料 TRA

MP-ID: mp-1016319 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula
Mg7Si
MP-ID
mp-1016319
Elements
2
Sites
8
Density
1.9381
g/cm³
Volume
169.84
ų
Cell a
6.2631
Å
Cell b
6.2631
Å
Cell c
4.9994
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
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 19)
2θd (Å)Ihkl
33.03 2.7120 36.5 (2,0,-2,0)
35.93 2.4997 38.4 (0,0,0,2)
37.74 2.3839 100.0 (2,0,-2,1)
37.74 2.3839 50.0 (2,-2,0,1)
49.60 1.8380 14.7 (2,0,-2,2)
49.60 1.8380 7.4 (2,-2,0,2)
58.99 1.5658 8.5 (2,2,-4,0)
58.99 1.5658 17.1 (4,-2,-2,0)
65.77 1.4198 18.1 (2,0,-2,3)
65.77 1.4198 9.1 (2,-2,0,3)
69.29 1.3560 2.6 (4,0,-4,0)
69.29 1.3560 1.3 (4,-4,0,0)
71.04 1.3270 9.5 (2,2,-4,2)
71.04 1.3270 19.0 (4,-2,-2,2)
72.18 1.3087 20.3 (4,0,-4,1)
76.17 1.2498 3.8 (0,0,0,4)
80.60 1.1919 3.2 (4,0,-4,2)
80.60 1.1919 1.6 (4,-4,0,2)
85.56 1.1351 4.1 (2,0,-2,4)
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Energy Properties

Formation Energy/atom
0.08007
eV/atom
Energy/atom
-2.02476
eV/atom
Energy above Hull
0.1208
eV/atom
Uncorrected Energy
-2.0336
eV/atom
Volume/atom
21.23
ų
c/a Ratio
0.7982

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0011
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.875
Element Family
N/A
Solute Fraction
0.125
Interstitial Fraction
0.125
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.827
Family
Mg-based Alloy
Matrix Element
Mg · 0.875

Related Tasks

Related computation task IDs (2)
aaacfvpd aaacfvtm

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1016319
Reference Citation

The crystal structure and related material properties of Mg7Si were obtained from the Materials Project database (MP-ID: mp-1016319, 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_Mg7Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26313523
_cell_length_b   6.26313523
_cell_length_c   4.99934900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999192
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg7Si
_chemical_formula_sum   'Mg7 Si1'
_cell_volume   169.83519763
_cell_formula_units_Z   1
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  0.83364800  0.66729600  0.00000000  1.0
  Mg  Mg1  1  0.33270400  0.16635200  0.00000000  1.0
  Mg  Mg2  1  0.83364800  0.16635200  0.00000000  1.0
  Mg  Mg3  1  0.49743600  0.50256400  0.50000000  1.0
  Mg  Mg4  1  0.00512800  0.50256400  0.50000000  1.0
  Mg  Mg5  1  0.49743600  0.99487200  0.50000000  1.0
  Mg  Mg6  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si7  1  0.33333300  0.66666700  0.00000000  1.0
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