Navigation

HEAS Data Platform · Materials Science Database

Mg4Si3

传统材料 TRA

MP-ID: mp-1074333 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula
Mg4Si3
MP-ID
mp-1074333
Elements
2
Sites
14
Density
2.2190
g/cm³
Volume
271.61
ų
Cell a
5.7032
Å
Cell b
6.4034
Å
Cell c
8.1826
Å
α Angle
69.00
°
β Angle
80.34
°
γ Angle
78.19
°
Space Group
P-1
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)
2θd (Å)Ihkl
15.01 5.9038 2.4 (0,1,0)
15.61 5.6763 3.4 (0,1,1)
19.65 4.5178 3.6 (1,1,1)
20.16 4.4045 2.5 (1,1,0)
20.77 4.2775 9.8 (1,0,-1)
21.95 4.0493 25.9 (0,1,-1)
23.66 3.7609 2.6 (1,-1,0)
24.86 3.5818 12.9 (1,-1,-1)
25.36 3.5118 5.8 (1,1,2)
28.53 3.1291 3.3 (0,2,1)
30.28 2.9519 7.9 (0,2,0)
31.52 2.8381 23.9 (0,2,2)
32.03 2.7946 2.2 (1,2,0)
32.24 2.7764 2.8 (2,0,0)
32.51 2.7543 36.5 (2,1,1)
33.19 2.6992 53.5 (2,0,1)
33.44 2.6796 65.4 (2,1,0)
33.49 2.6758 100.0 (0,1,3)
34.48 2.6009 2.0 (1,1,3)
35.44 2.5327 39.1 (0,0,3)
35.55 2.5250 5.4 (2,0,-1)
35.76 2.5109 5.9 (1,-2,-1)
35.81 2.5077 1.1 (2,1,2)
35.94 2.4989 8.4 (1,-1,2)
Get direct link

Energy Properties

Formation Energy/atom
0.03825
eV/atom
Energy/atom
-3.21858
eV/atom
Energy above Hull
0.1313
eV/atom
Uncorrected Energy
-3.2490
eV/atom
Volume/atom
19.40
ų
c/a Ratio
1.4347

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.776
Family
Mg-based Alloy
Matrix Element
Mg · 0.571

Related Tasks

Related computation task IDs (2)
aaacjdhx aaadcbpz

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1074333
Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074333, 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
Raw CIF Data 
# generated using pymatgen
data_Mg4Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.70323900
_cell_length_b   6.40340305
_cell_length_c   8.18261042
_cell_angle_alpha   68.99555410
_cell_angle_beta   80.34249840
_cell_angle_gamma   78.19433847
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   271.61077336
_cell_formula_units_Z   2
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  0.85402200  0.49685600  0.16540700  1.0
  Mg  Mg1  1  0.50000000  0.00000000  0.00000000  1.0
  Mg  Mg2  1  0.60417400  0.81879900  0.67633800  1.0
  Mg  Mg3  1  0.39582600  0.18120100  0.32366200  1.0
  Mg  Mg4  1  0.14597800  0.50314400  0.83459300  1.0
  Mg  Mg5  1  0.25069200  0.65758300  0.40769600  1.0
  Mg  Mg6  1  0.74930800  0.34241700  0.59230400  1.0
  Mg  Mg7  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si8  1  0.93381100  0.06413400  0.35677400  1.0
  Si  Si9  1  0.33530300  0.59276700  0.08102300  1.0
  Si  Si10  1  0.06618900  0.93586600  0.64322600  1.0
  Si  Si11  1  0.71275900  0.79195600  0.33266300  1.0
  Si  Si12  1  0.66469700  0.40723300  0.91897700  1.0
  Si  Si13  1  0.28724100  0.20804400  0.66733700  1.0
Get direct link