Mg4Si3
传统材料 TRAMP-ID: mp-1074263 · Space group: P1 (#1)
Basic Information
Formula
Mg4Si3
MP-ID
mp-1074263
Elements
2
Sites
28
Density
2.1969
g/cm³
Volume
548.68
ų
Cell a
6.3665
Å
Cell b
7.0839
Å
Cell c
12.4136
Å
α Angle
87.76
°
β Angle
88.21
°
γ Angle
78.83
°
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 |
|---|---|---|---|
| 7.13 | 12.4005 | 9.5 | (0,0,1) |
| 12.74 | 6.9459 | 5.1 | (0,1,0) |
| 14.18 | 6.2442 | 1.1 | (1,0,0) |
| 14.28 | 6.2003 | 18.7 | (0,0,2) |
| 14.83 | 5.9750 | 4.9 | (0,1,-1) |
| 16.05 | 5.5236 | 6.9 | (1,0,-1) |
| 17.17 | 5.1646 | 1.1 | (1,1,0) |
| 18.31 | 4.8457 | 1.1 | (1,1,1) |
| 18.86 | 4.7047 | 4.6 | (0,1,2) |
| 18.91 | 4.6932 | 18.8 | (1,1,-1) |
| 19.51 | 4.5501 | 3.1 | (0,1,-2) |
| 19.93 | 4.4540 | 1.6 | (1,0,2) |
| 20.43 | 4.3474 | 5.0 | (1,0,-2) |
| 20.88 | 4.2540 | 1.9 | (1,-1,0) |
| 21.90 | 4.0592 | 1.6 | (1,1,2) |
| 22.06 | 4.0289 | 12.7 | (1,-1,-1) |
| 22.12 | 4.0188 | 1.8 | (1,-1,1) |
| 25.34 | 3.5145 | 2.1 | (1,-1,-2) |
| 25.44 | 3.5011 | 3.0 | (1,-1,2) |
| 25.44 | 3.5008 | 1.7 | (0,1,-3) |
| 25.65 | 3.4730 | 3.1 | (0,2,0) |
| 26.14 | 3.4089 | 3.8 | (1,0,-3) |
| 26.42 | 3.3739 | 4.6 | (0,2,1) |
| 26.86 | 3.3188 | 8.8 | (1,2,0) |
Energy Properties
Formation Energy/atom
0.12202
eV/atom
Energy/atom
-3.13481
eV/atom
Energy above Hull
0.2151
eV/atom
Uncorrected Energy
-3.1652
eV/atom
Volume/atom
19.60
ų
c/a Ratio
1.9498
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0008
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
0.720
Family
Mg-based Alloy
Matrix Element
Mg · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074263
Reference Citation
The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074263, 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 6.36651800
_cell_length_b 7.08393272
_cell_length_c 12.41362627
_cell_angle_alpha 87.76306333
_cell_angle_beta 88.20609287
_cell_angle_gamma 78.83476838
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg4Si3
_chemical_formula_sum 'Mg16 Si12'
_cell_volume 548.67831313
_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 0.67351300 0.06344900 0.06683800 1.0
Mg Mg1 1 0.62499800 0.58141500 0.10175900 1.0
Mg Mg2 1 0.09931900 0.17944100 0.60111500 1.0
Mg Mg3 1 0.09019700 0.44687400 0.80047300 1.0
Mg Mg4 1 0.10371300 0.05709500 0.16165600 1.0
Mg Mg5 1 0.08287400 0.64432600 0.06715800 1.0
Mg Mg6 1 0.58893500 0.13936800 0.56722300 1.0
Mg Mg7 1 0.38191200 0.74480300 0.63211100 1.0
Mg Mg8 1 0.29307800 0.10811200 0.37632200 1.0
Mg Mg9 1 0.37321300 0.69250000 0.30091300 1.0
Mg Mg10 1 0.86913700 0.12567300 0.82306800 1.0
Mg Mg11 1 0.84767000 0.78694700 0.67451700 1.0
Mg Mg12 1 0.99670800 0.48639100 0.31532200 1.0
Mg Mg13 1 0.71991800 0.19846000 0.31470600 1.0
Mg Mg14 1 0.53819600 0.50921700 0.86426100 1.0
Mg Mg15 1 0.42631100 0.06241500 0.79287200 1.0
Si Si16 1 0.70444200 0.83460900 0.42899700 1.0
Si Si17 1 0.26786200 0.48758600 0.48610800 1.0
Si Si18 1 0.35223000 0.87489600 0.98848000 1.0
Si Si19 1 0.91346200 0.32390100 0.99757900 1.0
Si Si20 1 0.36227300 0.33896800 0.18621900 1.0
Si Si21 1 0.78282300 0.81788700 0.23258400 1.0
Si Si22 1 0.74458400 0.42849300 0.66826800 1.0
Si Si23 1 0.16532200 0.79510700 0.83475800 1.0
Si Si24 1 0.65525200 0.49371600 0.47579200 1.0
Si Si25 1 0.06738600 0.85576400 0.47840200 1.0
Si Si26 1 0.29854500 0.26558600 0.99275000 1.0
Si Si27 1 0.75708000 0.80016400 0.90562100 1.0
