Mg4Si7
Traditional Materials TRAMP-ID: mp-1074201 · Space group: Pm (#6)
Basic Information
Formula
Mg4Si7
MP-ID
mp-1074201
Elements
2
Sites
22
Density
2.5098
g/cm³
Volume
388.80
ų
Cell a
3.7540
Å
Cell b
6.7334
Å
Cell c
15.7306
Å
α Angle
77.91
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm
Point Group
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)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 5.75 | 15.3814 | 35.4 | (0,0,1) |
| 11.51 | 7.6907 | 4.2 | (0,0,2) |
| 13.45 | 6.5839 | 1.5 | (0,1,0) |
| 13.47 | 6.5713 | 12.7 | (0,1,1) |
| 15.78 | 5.6165 | 2.0 | (0,1,2) |
| 19.50 | 4.5524 | 2.6 | (0,1,-2) |
| 19.59 | 4.5316 | 1.3 | (0,1,3) |
| 23.13 | 3.8454 | 3.2 | (0,0,4) |
| 24.13 | 3.6880 | 1.9 | (0,1,-3) |
| 24.24 | 3.6725 | 1.1 | (0,1,4) |
| 24.41 | 3.6470 | 10.2 | (1,0,1) |
| 26.42 | 3.3736 | 4.1 | (1,0,2) |
| 26.47 | 3.3667 | 6.1 | (0,2,1) |
| 27.14 | 3.2856 | 1.5 | (0,2,2) |
| 27.35 | 3.2612 | 2.1 | (1,1,0) |
| 28.56 | 3.1251 | 3.1 | (1,1,-1) |
| 29.03 | 3.0763 | 3.0 | (0,0,5) |
| 29.25 | 3.0535 | 2.3 | (0,1,-4) |
| 29.36 | 3.0422 | 1.3 | (0,1,5) |
| 30.87 | 2.8963 | 1.8 | (1,1,-2) |
| 31.73 | 2.8201 | 4.8 | (0,2,-2) |
| 31.87 | 2.8083 | 4.7 | (0,2,4) |
| 33.36 | 2.6862 | 3.8 | (1,0,4) |
| 34.08 | 2.6308 | 29.9 | (1,1,-3) |
Energy Properties
Formation Energy/atom
0.22727
eV/atom
Energy/atom
-3.81810
eV/atom
Energy above Hull
0.2865
eV/atom
Uncorrected Energy
-3.8633
eV/atom
Volume/atom
17.67
ų
c/a Ratio
4.1903
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0009
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
Si · 0.636
Element Family
N/A
Solute Fraction
0.364
Interstitial Fraction
0.636
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.494
Family
Binary Alloy
Matrix Element
Si · 0.636
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074201
Reference Citation
The crystal structure and related material properties of Mg4Si7 were obtained from the Materials Project database (MP-ID: mp-1074201, 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
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Raw CIF Data
# generated using pymatgen
data_Mg4Si7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75404100
_cell_length_b 6.73336200
_cell_length_c 15.73057933
_cell_angle_alpha 77.90533959
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg4Si7
_chemical_formula_sum 'Mg8 Si14'
_cell_volume 388.80062506
_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 0.00000000 0.13329200 0.07025900 1.0
Mg Mg1 1 0.00000000 0.23324300 0.48763400 1.0
Mg Mg2 1 0.50000000 0.01966000 0.63457400 1.0
Mg Mg3 1 0.50000000 0.49661700 0.33380400 1.0
Mg Mg4 1 0.00000000 0.57777000 0.15294300 1.0
Mg Mg5 1 0.50000000 0.79878700 0.82016200 1.0
Mg Mg6 1 0.50000000 0.49993800 0.58142300 1.0
Mg Mg7 1 0.50000000 0.94911500 0.41710400 1.0
Si Si8 1 0.50000000 0.47198000 0.02083500 1.0
Si Si9 1 0.50000000 0.83553100 0.03318000 1.0
Si Si10 1 0.00000000 0.96096300 0.91617100 1.0
Si Si11 1 0.00000000 0.51007200 0.91274800 1.0
Si Si12 1 0.00000000 0.63370100 0.44021000 1.0
Si Si13 1 0.00000000 0.81644700 0.55630600 1.0
Si Si14 1 0.50000000 0.38445100 0.76578300 1.0
Si Si15 1 0.50000000 0.87946800 0.18819400 1.0
Si Si16 1 0.00000000 0.20774500 0.30200600 1.0
Si Si17 1 0.50000000 0.21247500 0.91848400 1.0
Si Si18 1 0.00000000 0.14596300 0.74747600 1.0
Si Si19 1 0.50000000 0.25725800 0.19341200 1.0
Si Si20 1 0.00000000 0.83934200 0.29022100 1.0
Si Si21 1 0.00000000 0.63984900 0.71348200 1.0
