Mg4Si3
Traditional Materials TRAMP-ID: mp-1074468 · Space group: P1 (#1)
Basic Information
Formula
Mg4Si3
MP-ID
mp-1074468
Elements
2
Sites
28
Density
2.1538
g/cm³
Volume
559.67
ų
Cell a
6.5558
Å
Cell b
6.9817
Å
Cell c
12.8134
Å
α Angle
100.01
°
β Angle
91.63
°
γ Angle
103.68
°
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 |
|---|---|---|---|
| 7.02 | 12.5849 | 5.1 | (0,0,1) |
| 13.28 | 6.6653 | 11.8 | (0,1,0) |
| 13.83 | 6.4031 | 27.9 | (0,1,-1) |
| 13.94 | 6.3529 | 3.8 | (1,0,0) |
| 14.07 | 6.2924 | 20.2 | (0,0,2) |
| 15.16 | 5.8449 | 5.2 | (1,0,-1) |
| 16.08 | 5.5122 | 19.9 | (1,0,1) |
| 16.16 | 5.4836 | 2.1 | (0,1,1) |
| 16.75 | 5.2926 | 14.2 | (1,-1,0) |
| 17.49 | 5.0703 | 17.0 | (0,1,-2) |
| 17.60 | 5.0379 | 24.1 | (1,-1,1) |
| 20.58 | 4.3164 | 8.5 | (1,0,2) |
| 20.97 | 4.2360 | 2.1 | (1,-1,2) |
| 21.14 | 4.2022 | 14.0 | (0,1,2) |
| 21.18 | 4.1950 | 5.4 | (0,0,3) |
| 21.56 | 4.1214 | 1.8 | (1,1,0) |
| 21.57 | 4.1192 | 3.4 | (1,1,-1) |
| 22.85 | 3.8914 | 9.1 | (0,1,-3) |
| 22.88 | 3.8871 | 4.3 | (1,-1,-2) |
| 23.78 | 3.7414 | 16.0 | (1,1,1) |
| 23.81 | 3.7365 | 2.5 | (1,1,-2) |
| 24.56 | 3.6239 | 1.3 | (1,0,-3) |
| 26.30 | 3.3891 | 4.0 | (1,0,3) |
| 26.75 | 3.3327 | 8.0 | (0,2,0) |
Energy Properties
Formation Energy/atom
0.11023
eV/atom
Energy/atom
-3.14660
eV/atom
Energy above Hull
0.2033
eV/atom
Uncorrected Energy
-3.1770
eV/atom
Volume/atom
19.99
ų
c/a Ratio
1.9545
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0067
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
0.728
Family
Mg-based Alloy
Matrix Element
Mg · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074468
Reference Citation
The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074468, 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 6.55576000
_cell_length_b 6.98171453
_cell_length_c 12.81336089
_cell_angle_alpha 100.01072202
_cell_angle_beta 91.63247186
_cell_angle_gamma 103.68192165
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg4Si3
_chemical_formula_sum 'Mg16 Si12'
_cell_volume 559.66904453
_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 0.58051500 0.01260600 0.89991000 1.0
Mg Mg1 1 0.64518800 0.53786500 0.88269700 1.0
Mg Mg2 1 0.07616000 0.85158100 0.44083700 1.0
Mg Mg3 1 0.11760400 0.52418500 0.25114500 1.0
Mg Mg4 1 0.03685900 0.90197900 0.95139400 1.0
Mg Mg5 1 0.03278800 0.29708200 0.83684400 1.0
Mg Mg6 1 0.52279000 0.81808900 0.35880400 1.0
Mg Mg7 1 0.37755700 0.22686100 0.35460700 1.0
Mg Mg8 1 0.33378000 0.87529700 0.65328500 1.0
Mg Mg9 1 0.40979700 0.41985600 0.65541200 1.0
Mg Mg10 1 0.94027800 0.87199400 0.21121900 1.0
Mg Mg11 1 0.89519800 0.20950300 0.38811200 1.0
Mg Mg12 1 0.95222000 0.46706300 0.62753300 1.0
Mg Mg13 1 0.83669000 0.84839700 0.72905800 1.0
Mg Mg14 1 0.56542700 0.48762100 0.15631600 1.0
Mg Mg15 1 0.48324300 0.95106800 0.14733400 1.0
Si Si16 1 0.72235900 0.03701600 0.55233700 1.0
Si Si17 1 0.25796700 0.54571600 0.47435400 1.0
Si Si18 1 0.33381600 0.26507400 0.97289000 1.0
Si Si19 1 0.93288200 0.54484100 0.04938200 1.0
Si Si20 1 0.26620400 0.67395200 0.81407200 1.0
Si Si21 1 0.64994200 0.20293000 0.72580300 1.0
Si Si22 1 0.74959800 0.52372500 0.35519800 1.0
Si Si23 1 0.19791800 0.18362600 0.13787700 1.0
Si Si24 1 0.64636700 0.65578400 0.52839800 1.0
Si Si25 1 0.08143400 0.10784700 0.62134600 1.0
Si Si26 1 0.29281200 0.61444200 0.00044100 1.0
Si Si27 1 0.84356100 0.20083700 0.08752900 1.0
