Mg4Si3
Traditional Materials TRAMP-ID: mp-1074388 · Space group: P1 (#1)
Basic Information
Formula
Mg4Si3
MP-ID
mp-1074388
Elements
2
Sites
28
Density
2.2353
g/cm³
Volume
539.26
ų
Cell a
7.0002
Å
Cell b
13.1541
Å
Cell c
7.0191
Å
α Angle
118.06
°
β Angle
71.19
°
γ Angle
101.06
°
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 |
|---|---|---|---|
| 13.37 | 6.6213 | 1.2 | (0,1,-1) |
| 13.38 | 6.6187 | 31.1 | (1,0,0) |
| 14.85 | 5.9672 | 2.8 | (0,0,1) |
| 15.09 | 5.8708 | 4.2 | (1,-1,0) |
| 15.28 | 5.7972 | 15.6 | (0,2,0) |
| 15.96 | 5.5544 | 18.4 | (0,2,-1) |
| 17.55 | 5.0534 | 9.1 | (1,-2,1) |
| 20.85 | 4.2606 | 2.6 | (1,2,0) |
| 21.86 | 4.0667 | 2.3 | (1,1,-1) |
| 22.20 | 4.0036 | 1.1 | (1,-3,1) |
| 23.76 | 3.7444 | 2.7 | (1,2,-1) |
| 25.71 | 3.4655 | 7.3 | (0,2,1) |
| 25.89 | 3.4420 | 8.4 | (1,-2,2) |
| 25.89 | 3.4409 | 2.2 | (2,-1,1) |
| 26.14 | 3.4096 | 1.0 | (1,-3,0) |
| 26.56 | 3.3564 | 2.6 | (1,-1,2) |
| 26.93 | 3.3106 | 7.0 | (0,2,-2) |
| 26.94 | 3.3093 | 2.1 | (2,0,0) |
| 27.08 | 3.2926 | 1.0 | (2,0,1) |
| 27.27 | 3.2698 | 4.3 | (1,3,0) |
| 27.40 | 3.2556 | 2.0 | (0,1,-2) |
| 27.49 | 3.2441 | 2.0 | (1,2,1) |
| 27.67 | 3.2234 | 4.0 | (2,-1,0) |
| 27.68 | 3.2232 | 7.5 | (0,4,-1) |
Energy Properties
Formation Energy/atom
0.13245
eV/atom
Energy/atom
-3.12438
eV/atom
Energy above Hull
0.2255
eV/atom
Uncorrected Energy
-3.1548
eV/atom
Volume/atom
19.26
ų
c/a Ratio
1.0027
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0044
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
0.713
Family
Mg-based Alloy
Matrix Element
Mg · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074388
Reference Citation
The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074388, 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 7.00017171
_cell_length_b 13.15409787
_cell_length_c 7.01912410
_cell_angle_alpha 118.06117266
_cell_angle_beta 71.18968807
_cell_angle_gamma 101.05852462
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg4Si3
_chemical_formula_sum 'Mg16 Si12'
_cell_volume 539.26395964
_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 0.09396300 0.02033500 0.64829400 1.0
Mg Mg1 1 0.43842500 0.17067300 0.88588700 1.0
Mg Mg2 1 0.12792900 0.52321800 0.69412900 1.0
Mg Mg3 1 0.42320900 0.72470400 0.85948600 1.0
Mg Mg4 1 0.13839600 0.14330200 0.32356200 1.0
Mg Mg5 1 0.80351100 0.11030900 0.12554600 1.0
Mg Mg6 1 0.16402800 0.60646200 0.17250700 1.0
Mg Mg7 1 0.73595600 0.64089400 0.01588500 1.0
Mg Mg8 1 0.21219900 0.32608500 0.76580200 1.0
Mg Mg9 1 0.77106300 0.32359100 0.63045000 1.0
Mg Mg10 1 0.08359600 0.74569200 0.68773000 1.0
Mg Mg11 1 0.77187900 0.73847600 0.49896300 1.0
Mg Mg12 1 0.54071000 0.33624600 0.31955800 1.0
Mg Mg13 1 0.08984500 0.34633300 0.22793500 1.0
Mg Mg14 1 0.45773100 0.83835500 0.40621800 1.0
Mg Mg15 1 0.04076500 0.84565400 0.18920500 1.0
Si Si16 1 0.85194700 0.44410400 0.06265900 1.0
Si Si17 1 0.49068300 0.50230200 0.75773800 1.0
Si Si18 1 0.76585700 0.03514400 0.45389400 1.0
Si Si19 1 0.28560400 0.95685700 0.88451100 1.0
Si Si20 1 0.47139000 0.15565800 0.47773300 1.0
Si Si21 1 0.83994000 0.22278000 0.87847300 1.0
Si Si22 1 0.42113200 0.61836200 0.40627000 1.0
Si Si23 1 0.73787800 0.86187600 0.01944200 1.0
Si Si24 1 0.47962500 0.43993700 0.05735200 1.0
Si Si25 1 0.82766600 0.53038200 0.51973300 1.0
Si Si26 1 0.41502900 0.96600100 0.19503800 1.0
Si Si27 1 0.66320400 0.96213800 0.75282500 1.0
