Mg4Si3
传统材料 TRAMP-ID: mp-1074278 · Space group: P1 (#1)
Basic Information
Formula
Mg4Si3
MP-ID
mp-1074278
Elements
2
Sites
28
Density
2.2206
g/cm³
Volume
542.81
ų
Cell a
6.6965
Å
Cell b
7.2029
Å
Cell c
11.7070
Å
α Angle
92.75
°
β Angle
89.57
°
γ Angle
105.76
°
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 |
|---|---|---|---|
| 7.56 | 11.6933 | 3.6 | (0,0,1) |
| 13.74 | 6.4446 | 7.5 | (1,0,0) |
| 14.55 | 6.0867 | 2.8 | (0,1,-1) |
| 15.15 | 5.8467 | 10.4 | (0,0,2) |
| 15.18 | 5.8372 | 3.4 | (0,1,1) |
| 15.74 | 5.6306 | 3.7 | (1,0,1) |
| 16.04 | 5.5247 | 1.5 | (1,-1,0) |
| 17.98 | 4.9325 | 8.4 | (1,-1,-1) |
| 20.34 | 4.3657 | 4.9 | (0,1,2) |
| 20.45 | 4.3426 | 1.3 | (1,0,-2) |
| 20.57 | 4.3179 | 3.3 | (1,0,2) |
| 21.76 | 4.0837 | 3.7 | (1,-1,2) |
| 22.33 | 3.9813 | 4.5 | (1,1,-1) |
| 22.80 | 3.8999 | 2.7 | (1,1,1) |
| 25.69 | 3.4680 | 1.4 | (0,1,-3) |
| 25.69 | 3.4676 | 1.2 | (1,-2,0) |
| 25.77 | 3.4565 | 4.3 | (1,1,-2) |
| 26.48 | 3.3658 | 2.5 | (1,-2,1) |
| 26.50 | 3.3637 | 7.1 | (0,2,-1) |
| 26.66 | 3.3437 | 1.1 | (1,0,-3) |
| 26.80 | 3.3268 | 7.4 | (1,0,3) |
| 27.15 | 3.2848 | 1.6 | (1,-2,-1) |
| 27.17 | 3.2823 | 2.3 | (2,-1,0) |
| 27.21 | 3.2774 | 2.9 | (0,2,1) |
Energy Properties
Formation Energy/atom
0.11570
eV/atom
Energy/atom
-3.14114
eV/atom
Energy above Hull
0.2088
eV/atom
Uncorrected Energy
-3.1716
eV/atom
Volume/atom
19.39
ų
c/a Ratio
1.7482
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0028
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
0.724
Family
Mg-based Alloy
Matrix Element
Mg · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074278
Reference Citation
The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074278, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Mg4Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69646700
_cell_length_b 7.20291832
_cell_length_c 11.70695624
_cell_angle_alpha 92.74815792
_cell_angle_beta 89.56901574
_cell_angle_gamma 105.75953461
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg4Si3
_chemical_formula_sum 'Mg16 Si12'
_cell_volume 542.81457810
_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 0.04809500 0.29234500 0.04526200 1.0
Mg Mg1 1 0.56019500 0.30410400 0.11678300 1.0
Mg Mg2 1 0.25902800 0.04279300 0.54951900 1.0
Mg Mg3 1 0.38672800 0.82090000 0.76066100 1.0
Mg Mg4 1 0.10527100 0.92462800 0.17636800 1.0
Mg Mg5 1 0.62857400 0.89793100 0.08254400 1.0
Mg Mg6 1 0.16995500 0.45550100 0.60582200 1.0
Mg Mg7 1 0.85828700 0.71793300 0.63345800 1.0
Mg Mg8 1 0.12783100 0.68183400 0.38918600 1.0
Mg Mg9 1 0.69727100 0.63464500 0.28359300 1.0
Mg Mg10 1 0.10229500 0.11257400 0.78591300 1.0
Mg Mg11 1 0.76000100 0.11630200 0.62653600 1.0
Mg Mg12 1 0.49066900 0.99699800 0.32564700 1.0
Mg Mg13 1 0.24993100 0.30800000 0.32377200 1.0
Mg Mg14 1 0.44933000 0.47739700 0.89646000 1.0
Mg Mg15 1 0.91411400 0.46853700 0.82169900 1.0
Si Si16 1 0.85650100 0.33704000 0.43463200 1.0
Si Si17 1 0.52688800 0.78810800 0.51081000 1.0
Si Si18 1 0.84027600 0.63634600 0.03599500 1.0
Si Si19 1 0.32252400 0.05316000 0.96176600 1.0
Si Si20 1 0.32267800 0.62238300 0.18467300 1.0
Si Si21 1 0.85387800 0.17620400 0.24568900 1.0
Si Si22 1 0.50508000 0.33371200 0.68719700 1.0
Si Si23 1 0.76579000 0.80707100 0.86021600 1.0
Si Si24 1 0.54227900 0.44391300 0.49226500 1.0
Si Si25 1 0.89857400 0.95770800 0.40927500 1.0
Si Si26 1 0.20753300 0.69337000 0.99422900 1.0
Si Si27 1 0.69358800 0.11760500 0.89590100 1.0
