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Mg4Si3

传统材料 TRA

MP-ID: mp-1074480 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula
Mg4Si3
MP-ID
mp-1074480
Elements
2
Sites
14
Density
2.3149
g/cm³
Volume
260.36
ų
Cell a
4.7926
Å
Cell b
7.3395
Å
Cell c
7.5538
Å
α Angle
88.02
°
β Angle
80.74
°
γ Angle
83.17
°
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
11.87 7.4545 1.8 (0,0,1)
17.15 5.1704 1.9 (0,1,-1)
20.69 4.2928 3.8 (1,0,1)
21.29 4.1734 5.0 (1,1,0)
26.69 3.3396 2.0 (0,1,2)
27.42 3.2532 1.3 (0,2,-1)
27.82 3.2063 1.3 (1,-1,-1)
31.75 2.8180 4.0 (1,-1,2)
32.96 2.7178 4.7 (1,2,-1)
34.70 2.5852 94.9 (0,2,-2)
35.79 2.5091 20.4 (1,2,2)
35.89 2.5023 100.0 (1,-1,-2)
35.91 2.5007 14.7 (1,-2,-1)
36.15 2.4848 3.3 (0,0,3)
37.01 2.4289 7.0 (0,3,0)
38.08 2.3632 2.4 (0,1,3)
38.31 2.3497 43.8 (2,0,1)
38.81 2.3201 2.3 (0,3,1)
38.90 2.3151 42.1 (2,1,0)
39.30 2.2924 8.9 (1,-2,2)
39.33 2.2906 62.8 (1,1,3)
40.29 2.2387 10.1 (1,2,-2)
40.54 2.2254 65.3 (1,3,1)
41.78 2.1620 1.5 (2,-1,1)
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Energy Properties

Formation Energy/atom
0.12640
eV/atom
Energy/atom
-3.13043
eV/atom
Energy above Hull
0.2195
eV/atom
Uncorrected Energy
-3.1609
eV/atom
Volume/atom
18.60
ų
c/a Ratio
1.5761

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0145
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
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
0.717
Family
Mg-based Alloy
Matrix Element
Mg · 0.571

Related Tasks

Related computation task IDs (2)
aaacjdnn aaadxcmi

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1074480
Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074480, 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   4.79263700
_cell_length_b   7.33950018
_cell_length_c   7.55376365
_cell_angle_alpha   88.02393692
_cell_angle_beta   80.74354723
_cell_angle_gamma   83.17462888
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   260.35732274
_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  0.39584200  0.30434200  0.09560700  1.0
  Mg  Mg1  1  0.27646300  0.58006100  0.38552600  1.0
  Mg  Mg2  1  0.88606700  0.12637200  0.34650800  1.0
  Mg  Mg3  1  0.11393300  0.87362800  0.65349200  1.0
  Mg  Mg4  1  0.60415800  0.69565800  0.90439300  1.0
  Mg  Mg5  1  0.96034600  0.18585400  0.90775800  1.0
  Mg  Mg6  1  0.03965400  0.81414600  0.09224200  1.0
  Mg  Mg7  1  0.72353700  0.41993900  0.61447400  1.0
  Si  Si8  1  0.30512100  0.22164700  0.52618600  1.0
  Si  Si9  1  0.85242800  0.47576000  0.18528600  1.0
  Si  Si10  1  0.69487900  0.77835300  0.47381400  1.0
  Si  Si11  1  0.52625800  0.05632500  0.76724900  1.0
  Si  Si12  1  0.14757200  0.52424000  0.81471400  1.0
  Si  Si13  1  0.47374200  0.94367500  0.23275100  1.0
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