Mg4Si3
传统材料 TRAMP-ID: mp-1074475 · Space group: P-1 (#2)
Basic Information
Formula
Mg4Si3
MP-ID
mp-1074475
Elements
2
Sites
14
Density
2.2541
g/cm³
Volume
267.38
ų
Cell a
6.1094
Å
Cell b
6.9964
Å
Cell c
7.4960
Å
α Angle
111.89
°
β Angle
105.53
°
γ Angle
102.76
°
Space Group
P-1
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 |
|---|---|---|---|
| 13.81 | 6.4138 | 1.4 | (0,0,1) |
| 14.62 | 6.0596 | 9.1 | (0,1,0) |
| 14.79 | 5.9886 | 25.7 | (0,1,-1) |
| 16.70 | 5.3092 | 4.2 | (1,0,-1) |
| 17.47 | 5.0762 | 8.1 | (1,-1,0) |
| 22.64 | 3.9278 | 2.2 | (1,-1,-1) |
| 25.49 | 3.4941 | 1.0 | (1,1,0) |
| 26.12 | 3.4114 | 1.5 | (0,2,-1) |
| 26.20 | 3.4011 | 1.9 | (1,0,-2) |
| 26.43 | 3.3726 | 1.1 | (1,1,-2) |
| 29.48 | 3.0298 | 5.2 | (0,2,0) |
| 30.53 | 2.9282 | 4.5 | (2,-1,0) |
| 31.07 | 2.8785 | 1.1 | (2,-1,-1) |
| 32.61 | 2.7458 | 10.9 | (1,-1,2) |
| 33.46 | 2.6779 | 6.7 | (1,-1,-2) |
| 34.00 | 2.6366 | 16.5 | (1,2,-2) |
| 34.20 | 2.6219 | 51.8 | (1,-2,2) |
| 34.58 | 2.5939 | 1.6 | (1,-2,-1) |
| 34.96 | 2.5664 | 100.0 | (1,1,1) |
| 35.36 | 2.5381 | 36.4 | (2,-2,0) |
| 35.87 | 2.5034 | 11.9 | (2,1,-1) |
| 36.06 | 2.4908 | 3.7 | (2,-1,1) |
| 36.37 | 2.4705 | 7.8 | (1,1,-3) |
| 36.49 | 2.4624 | 71.3 | (2,1,-2) |
Energy Properties
Formation Energy/atom
0.13215
eV/atom
Energy/atom
-3.12468
eV/atom
Energy above Hull
0.2252
eV/atom
Uncorrected Energy
-3.1551
eV/atom
Volume/atom
19.10
ų
c/a Ratio
1.2270
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
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
Mg · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.429
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.713
Family
Mg-based Alloy
Matrix Element
Mg · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074475
Reference Citation
The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074475, 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_Mg4Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10939500
_cell_length_b 6.99636686
_cell_length_c 7.49603089
_cell_angle_alpha 111.89438408
_cell_angle_beta 105.52933353
_cell_angle_gamma 102.76093049
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg4Si3
_chemical_formula_sum 'Mg8 Si6'
_cell_volume 267.37657432
_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 0.56790500 0.25674000 0.16863700 1.0
Mg Mg1 1 0.87187000 0.14385800 0.91412800 1.0
Mg Mg2 1 0.82432100 0.66525100 0.61145200 1.0
Mg Mg3 1 0.75233100 0.90826100 0.29395900 1.0
Mg Mg4 1 0.43209500 0.74326000 0.83136300 1.0
Mg Mg5 1 0.12813000 0.85614200 0.08587200 1.0
Mg Mg6 1 0.24766900 0.09173900 0.70604100 1.0
Mg Mg7 1 0.17567900 0.33474900 0.38854800 1.0
Si Si8 1 0.68304800 0.47797300 0.90847600 1.0
Si Si9 1 0.45597200 0.81672200 0.49563700 1.0
Si Si10 1 0.00777200 0.62958300 0.29566200 1.0
Si Si11 1 0.99222800 0.37041700 0.70433800 1.0
Si Si12 1 0.31695200 0.52202700 0.09152400 1.0
Si Si13 1 0.54402800 0.18327800 0.50436300 1.0
