Mg4Si3
传统材料 TRAMP-ID: mp-1074344 · Space group: P1 (#1)
Basic Information
Formula
Mg4Si3
MP-ID
mp-1074344
Elements
2
Sites
28
Density
2.1507
g/cm³
Volume
560.47
ų
Cell a
6.5965
Å
Cell b
7.1611
Å
Cell c
12.4799
Å
α Angle
97.80
°
β Angle
87.84
°
γ Angle
106.34
°
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 |
|---|---|---|---|
| 12.99 | 6.8131 | 28.3 | (0,1,0) |
| 14.00 | 6.3259 | 15.0 | (0,1,-1) |
| 14.33 | 6.1823 | 18.6 | (0,0,2) |
| 15.65 | 5.6632 | 7.0 | (0,1,1) |
| 15.73 | 5.6335 | 32.3 | (1,0,1) |
| 16.24 | 5.4588 | 18.2 | (1,-1,0) |
| 17.06 | 5.1976 | 53.3 | (1,-1,1) |
| 18.08 | 4.9078 | 8.3 | (0,1,-2) |
| 18.44 | 4.8121 | 1.4 | (1,-1,-1) |
| 20.07 | 4.4238 | 4.3 | (1,0,-2) |
| 20.08 | 4.4218 | 19.3 | (1,0,2) |
| 20.55 | 4.3211 | 4.6 | (1,-1,2) |
| 20.62 | 4.3074 | 13.3 | (0,1,2) |
| 21.56 | 4.1215 | 1.1 | (0,0,3) |
| 22.29 | 3.9880 | 10.3 | (1,1,-1) |
| 22.83 | 3.8957 | 5.9 | (1,-1,-2) |
| 23.38 | 3.8044 | 7.6 | (1,1,1) |
| 23.73 | 3.7496 | 4.6 | (0,1,-3) |
| 25.09 | 3.5490 | 3.3 | (1,1,-2) |
| 25.69 | 3.4674 | 24.9 | (1,-1,3) |
| 25.79 | 3.4546 | 13.7 | (1,0,-3) |
| 25.80 | 3.4532 | 3.3 | (1,0,3) |
| 26.02 | 3.4250 | 17.7 | (1,-2,0) |
| 26.07 | 3.4177 | 10.4 | (1,-2,1) |
Energy Properties
Formation Energy/atom
0.11574
eV/atom
Energy/atom
-3.14110
eV/atom
Energy above Hull
0.2088
eV/atom
Uncorrected Energy
-3.1715
eV/atom
Volume/atom
20.02
ų
c/a Ratio
1.8919
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0005
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
Mg · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.429
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.724
Family
Mg-based Alloy
Matrix Element
Mg · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074344
Reference Citation
The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074344, 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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Mg4Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59649100
_cell_length_b 7.16110719
_cell_length_c 12.47985166
_cell_angle_alpha 97.79532493
_cell_angle_beta 87.83699939
_cell_angle_gamma 106.34425777
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg4Si3
_chemical_formula_sum 'Mg16 Si12'
_cell_volume 560.47393048
_cell_formula_units_Z 4
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 0.69571400 0.86081500 0.88863700 1.0
Mg Mg1 1 0.52221400 0.39689200 0.90718000 1.0
Mg Mg2 1 0.08927400 0.92013200 0.36220700 1.0
Mg Mg3 1 0.11320000 0.54682100 0.19841600 1.0
Mg Mg4 1 0.20799700 0.95319400 0.83828300 1.0
Mg Mg5 1 0.00267200 0.28170300 0.89772900 1.0
Mg Mg6 1 0.55598200 0.81150900 0.41130300 1.0
Mg Mg7 1 0.43296400 0.30499100 0.41267700 1.0
Mg Mg8 1 0.40540900 0.79234800 0.64148100 1.0
Mg Mg9 1 0.33790900 0.29018400 0.67323600 1.0
Mg Mg10 1 0.92715300 0.93743800 0.11741400 1.0
Mg Mg11 1 0.84267400 0.20423700 0.31088000 1.0
Mg Mg12 1 0.94929200 0.49482500 0.69836500 1.0
Mg Mg13 1 0.91487800 0.92851500 0.64868600 1.0
Mg Mg14 1 0.60758800 0.52453600 0.19991600 1.0
Mg Mg15 1 0.46355000 0.92672900 0.19475500 1.0
Si Si16 1 0.66805500 0.16002400 0.55810200 1.0
Si Si17 1 0.15619700 0.56692500 0.47370000 1.0
Si Si18 1 0.35178600 0.12556000 0.03933100 1.0
Si Si19 1 0.85813100 0.57543100 0.02542200 1.0
Si Si20 1 0.30284300 0.60397300 0.82790600 1.0
Si Si21 1 0.63698200 0.14032000 0.75567100 1.0
Si Si22 1 0.82873600 0.57151000 0.39452700 1.0
Si Si23 1 0.24022200 0.22261500 0.21935500 1.0
Si Si24 1 0.66352100 0.55801200 0.57297800 1.0
Si Si25 1 0.03737200 0.22141800 0.51446600 1.0
Si Si26 1 0.23473900 0.73285400 0.01094900 1.0
Si Si27 1 0.73389800 0.20332700 0.07055500 1.0
