Mg4Si3
Traditional Materials TRAMP-ID: mp-1074639 · Space group: P1 (#1)
Basic Information
Formula
Mg4Si3
MP-ID
mp-1074639
Elements
2
Sites
28
Density
2.2260
g/cm³
Volume
541.51
ų
Cell a
7.8386
Å
Cell b
12.9185
Å
Cell c
6.4904
Å
α Angle
114.97
°
β Angle
65.98
°
γ Angle
104.72
°
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 |
|---|---|---|---|
| 7.59 | 11.6531 | 2.9 | (0,1,0) |
| 12.42 | 7.1243 | 2.2 | (1,0,0) |
| 13.91 | 6.3665 | 4.6 | (1,-1,0) |
| 15.04 | 5.8901 | 4.2 | (1,-1,1) |
| 15.06 | 5.8847 | 8.8 | (0,1,-1) |
| 16.03 | 5.5291 | 1.2 | (0,0,1) |
| 16.60 | 5.3413 | 3.9 | (1,0,1) |
| 17.13 | 5.1761 | 11.8 | (1,-2,1) |
| 17.69 | 5.0143 | 4.1 | (0,2,-1) |
| 18.69 | 4.7474 | 7.1 | (1,-2,0) |
| 20.11 | 4.4163 | 2.5 | (0,1,1) |
| 21.02 | 4.2255 | 1.9 | (1,1,1) |
| 21.87 | 4.0638 | 7.4 | (1,-3,1) |
| 22.74 | 3.9105 | 2.3 | (0,3,-1) |
| 22.89 | 3.8844 | 3.4 | (0,3,0) |
| 23.23 | 3.8299 | 4.9 | (2,-1,1) |
| 23.25 | 3.8254 | 7.6 | (1,1,-1) |
| 23.50 | 3.7858 | 2.1 | (1,0,-1) |
| 24.26 | 3.6691 | 6.0 | (2,-2,1) |
| 25.00 | 3.5625 | 1.7 | (1,-3,0) |
| 25.00 | 3.5621 | 3.7 | (2,0,0) |
| 25.91 | 3.4388 | 1.4 | (0,2,1) |
| 26.12 | 3.4112 | 1.8 | (1,-1,-1) |
| 26.89 | 3.3157 | 6.1 | (2,1,0) |
Energy Properties
Formation Energy/atom
0.09097
eV/atom
Energy/atom
-3.16586
eV/atom
Energy above Hull
0.1841
eV/atom
Uncorrected Energy
-3.1963
eV/atom
Volume/atom
19.34
ų
c/a Ratio
0.8280
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0046
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
0.740
Family
Mg-based Alloy
Matrix Element
Mg · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074639
Reference Citation
The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074639, 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 7.83859545
_cell_length_b 12.91848749
_cell_length_c 6.49039454
_cell_angle_alpha 114.96931083
_cell_angle_beta 65.97886804
_cell_angle_gamma 104.72283983
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg4Si3
_chemical_formula_sum 'Mg16 Si12'
_cell_volume 541.51169003
_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 0.00048900 0.07839700 0.70144200 1.0
Mg Mg1 1 0.32812100 0.09169500 0.95014800 1.0
Mg Mg2 1 0.23492700 0.65410400 0.76850400 1.0
Mg Mg3 1 0.53117900 0.75040800 0.05216200 1.0
Mg Mg4 1 0.98054100 0.19889400 0.35234700 1.0
Mg Mg5 1 0.65034400 0.10969400 0.14368700 1.0
Mg Mg6 1 0.09298700 0.62423900 0.25280400 1.0
Mg Mg7 1 0.78111300 0.57874500 0.98470100 1.0
Mg Mg8 1 0.06309900 0.39211100 0.76655700 1.0
Mg Mg9 1 0.62407500 0.33218700 0.62452500 1.0
Mg Mg10 1 0.24121800 0.85284700 0.60227300 1.0
Mg Mg11 1 0.69095900 0.56527100 0.50470600 1.0
Mg Mg12 1 0.48231000 0.33838000 0.23876800 1.0
Mg Mg13 1 0.22462900 0.31419800 0.98639200 1.0
Mg Mg14 1 0.65014500 0.98005900 0.48285400 1.0
Mg Mg15 1 0.01148500 0.84115900 0.22435600 1.0
Si Si16 1 0.85234900 0.33944800 0.17498300 1.0
Si Si17 1 0.39587100 0.51243100 0.86263900 1.0
Si Si18 1 0.92672100 0.97212400 0.02655500 1.0
Si Si19 1 0.42262500 0.88635600 0.91142500 1.0
Si Si20 1 0.30692100 0.19653900 0.48855300 1.0
Si Si21 1 0.70661300 0.19794900 0.79487400 1.0
Si Si22 1 0.55284500 0.71766700 0.42109300 1.0
Si Si23 1 0.91200200 0.74906700 0.78130800 1.0
Si Si24 1 0.37491200 0.52756900 0.26305600 1.0
Si Si25 1 0.01117300 0.47615800 0.49444300 1.0
Si Si26 1 0.33319600 0.99002000 0.35210700 1.0
Si Si27 1 0.76031400 0.86815700 0.70956000 1.0
