Mg4Si3
Traditional Materials TRAMP-ID: mp-1074546 · Space group: P1 (#1)
Basic Information
Formula
Mg4Si3
MP-ID
mp-1074546
Elements
2
Sites
28
Density
2.2718
g/cm³
Volume
530.59
ų
Cell a
7.3170
Å
Cell b
12.7307
Å
Cell c
7.2499
Å
α Angle
118.43
°
β Angle
65.48
°
γ Angle
110.40
°
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 |
|---|---|---|---|
| 8.04 | 10.9939 | 1.8 | (0,1,0) |
| 13.55 | 6.5372 | 7.4 | (1,0,0) |
| 13.64 | 6.4936 | 1.9 | (0,1,-1) |
| 14.40 | 6.1522 | 10.0 | (1,-1,0) |
| 14.58 | 6.0774 | 5.8 | (0,0,1) |
| 16.12 | 5.4970 | 1.4 | (0,2,0) |
| 16.49 | 5.3774 | 1.5 | (1,-2,1) |
| 16.65 | 5.3253 | 4.5 | (1,0,1) |
| 17.03 | 5.2056 | 7.2 | (0,2,-1) |
| 19.03 | 4.6632 | 12.5 | (1,-2,0) |
| 19.24 | 4.6135 | 1.5 | (0,1,1) |
| 21.60 | 4.1147 | 8.1 | (1,-3,1) |
| 21.85 | 4.0682 | 3.3 | (1,1,1) |
| 23.02 | 3.8633 | 1.6 | (1,2,0) |
| 24.29 | 3.6647 | 3.0 | (0,3,0) |
| 24.76 | 3.5961 | 1.7 | (1,-2,2) |
| 25.24 | 3.5280 | 1.6 | (1,-1,-1) |
| 25.35 | 3.5130 | 2.7 | (1,-1,2) |
| 25.73 | 3.4620 | 2.5 | (0,2,1) |
| 26.78 | 3.3287 | 2.8 | (2,0,1) |
| 26.95 | 3.3083 | 4.8 | (2,-1,0) |
| 27.24 | 3.2737 | 9.0 | (0,1,-2) |
| 27.28 | 3.2686 | 3.6 | (2,0,0) |
| 27.47 | 3.2468 | 1.7 | (0,2,-2) |
Energy Properties
Formation Energy/atom
0.12256
eV/atom
Energy/atom
-3.13428
eV/atom
Energy above Hull
0.2156
eV/atom
Uncorrected Energy
-3.1647
eV/atom
Volume/atom
18.95
ų
c/a Ratio
0.9908
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0041
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
0.719
Family
Mg-based Alloy
Matrix Element
Mg · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074546
Reference Citation
The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074546, 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 7.31697003
_cell_length_b 12.73071102
_cell_length_c 7.24986029
_cell_angle_alpha 118.43140696
_cell_angle_beta 65.47652944
_cell_angle_gamma 110.40474006
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg4Si3
_chemical_formula_sum 'Mg16 Si12'
_cell_volume 530.58620293
_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 0.03774600 0.12689200 0.71430600 1.0
Mg Mg1 1 0.34645600 0.07037600 0.83415800 1.0
Mg Mg2 1 0.25706500 0.64589500 0.80244400 1.0
Mg Mg3 1 0.47337000 0.75459300 0.15664200 1.0
Mg Mg4 1 0.87388500 0.95741200 0.02449600 1.0
Mg Mg5 1 0.62765700 0.14029800 0.10043300 1.0
Mg Mg6 1 0.00427600 0.63775600 0.24764600 1.0
Mg Mg7 1 0.70101600 0.49283300 0.93303700 1.0
Mg Mg8 1 0.10237100 0.37983700 0.60031500 1.0
Mg Mg9 1 0.46332800 0.27609600 0.61969900 1.0
Mg Mg10 1 0.22546800 0.79751000 0.62985600 1.0
Mg Mg11 1 0.74901300 0.65834400 0.69643100 1.0
Mg Mg12 1 0.54565200 0.44300700 0.35495700 1.0
Mg Mg13 1 0.20365300 0.30645400 0.09815600 1.0
Mg Mg14 1 0.75063000 0.95200600 0.46695400 1.0
Mg Mg15 1 0.21067100 0.91341800 0.17391300 1.0
Si Si16 1 0.93029500 0.39031900 0.03251800 1.0
Si Si17 1 0.32264100 0.49125000 0.91320000 1.0
Si Si18 1 0.82052700 0.18265100 0.39414000 1.0
Si Si19 1 0.56984200 0.85497900 0.78812400 1.0
Si Si20 1 0.16113900 0.14647600 0.29537300 1.0
Si Si21 1 0.71119600 0.24073200 0.80308700 1.0
Si Si22 1 0.60470800 0.68911700 0.40685100 1.0
Si Si23 1 0.88159000 0.74535800 0.06573100 1.0
Si Si24 1 0.25337500 0.54883800 0.37031700 1.0
Si Si25 1 0.85984100 0.40977400 0.42069500 1.0
Si Si26 1 0.49319800 0.01153000 0.38925200 1.0
Si Si27 1 0.96255300 0.87211900 0.58409400 1.0
