Mg4Si7
传统材料 TRAMP-ID: mp-1074178 · Space group: P1 (#1)
Basic Information
Formula
Mg4Si7
MP-ID
mp-1074178
Elements
2
Sites
22
Density
2.3986
g/cm³
Volume
406.82
ų
Cell a
4.0190
Å
Cell b
7.1236
Å
Cell c
14.4138
Å
α Angle
95.48
°
β Angle
97.29
°
γ Angle
92.49
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 12.45 | 7.1115 | 13.6 | (0,0,2) |
| 12.50 | 7.0798 | 5.0 | (0,1,0) |
| 13.39 | 6.6126 | 3.7 | (0,1,-1) |
| 16.75 | 5.2945 | 14.5 | (0,1,-2) |
| 18.56 | 4.7796 | 1.2 | (0,1,2) |
| 21.47 | 4.1392 | 7.3 | (0,1,-3) |
| 22.34 | 3.9802 | 5.2 | (1,0,0) |
| 22.39 | 3.9711 | 10.3 | (1,0,-1) |
| 23.63 | 3.7658 | 3.4 | (0,1,3) |
| 24.00 | 3.7083 | 7.2 | (1,0,1) |
| 24.14 | 3.6863 | 7.0 | (1,0,-2) |
| 25.04 | 3.5562 | 1.9 | (1,-1,0) |
| 25.16 | 3.5399 | 3.1 | (0,2,0) |
| 25.30 | 3.5203 | 1.5 | (0,2,-1) |
| 25.41 | 3.5052 | 3.6 | (1,-1,-1) |
| 26.03 | 3.4232 | 3.3 | (1,1,-1) |
| 26.23 | 3.3972 | 2.9 | (1,-1,1) |
| 26.30 | 3.3889 | 1.7 | (1,1,0) |
| 26.56 | 3.3559 | 12.1 | (0,2,1) |
| 26.89 | 3.3160 | 7.3 | (0,1,-4) |
| 26.97 | 3.3063 | 2.9 | (0,2,-2) |
| 27.08 | 3.2933 | 10.5 | (1,0,2) |
| 27.28 | 3.2688 | 21.5 | (1,-1,-2) |
| 27.29 | 3.2677 | 9.4 | (1,0,-3) |
Energy Properties
Formation Energy/atom
0.16456
eV/atom
Energy/atom
-3.88081
eV/atom
Energy above Hull
0.2238
eV/atom
Uncorrected Energy
-3.9260
eV/atom
Volume/atom
18.49
ų
c/a Ratio
3.5864
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.636
Element Family
N/A
Solute Fraction
0.364
Interstitial Fraction
0.636
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.536
Family
Binary Alloy
Matrix Element
Si · 0.636
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074178
Reference Citation
The crystal structure and related material properties of Mg4Si7 were obtained from the Materials Project database (MP-ID: mp-1074178, 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 4.01901900
_cell_length_b 7.12364394
_cell_length_c 14.41384121
_cell_angle_alpha 95.48017584
_cell_angle_beta 97.28755240
_cell_angle_gamma 92.49350322
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg4Si7
_chemical_formula_sum 'Mg8 Si14'
_cell_volume 406.81767397
_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 0.16059900 0.18888700 0.93450500 1.0
Mg Mg1 1 0.95110700 0.35441100 0.50603400 1.0
Mg Mg2 1 0.36108600 0.17251900 0.36173600 1.0
Mg Mg3 1 0.53695300 0.56577300 0.64980700 1.0
Mg Mg4 1 0.12678300 0.58719100 0.82672400 1.0
Mg Mg5 1 0.60920100 0.47271100 0.11629000 1.0
Mg Mg6 1 0.44409300 0.63775600 0.41999600 1.0
Mg Mg7 1 0.47897200 0.04704000 0.57846300 1.0
Si Si8 1 0.69558500 0.46051100 0.93762200 1.0
Si Si9 1 0.62133500 0.79413900 0.96391300 1.0
Si Si10 1 0.16752800 0.84406200 0.05940600 1.0
Si Si11 1 0.20059000 0.16281400 0.12194600 1.0
Si Si12 1 0.00344100 0.74175300 0.55640600 1.0
Si Si13 1 0.90455400 0.96539800 0.44207400 1.0
Si Si14 1 0.74887700 0.15347100 0.21600500 1.0
Si Si15 1 0.55865700 0.94133100 0.81463000 1.0
Si Si16 1 0.02538200 0.25938700 0.68698200 1.0
Si Si17 1 0.18485700 0.68064100 0.21316500 1.0
Si Si18 1 0.89255200 0.44560200 0.31722800 1.0
Si Si19 1 0.56755000 0.28353600 0.78788300 1.0
Si Si20 1 0.01867600 0.90158000 0.71363600 1.0
Si Si21 1 0.73793500 0.84310700 0.27909300 1.0
