Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075253 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075253

Elements

Sites

Density

2.3928

g/cm³

Volume

514.26

Å³

Cell a

7.1318

Cell b

13.3285

Cell c

6.6500

α Angle

116.39

β Angle

107.93

γ Angle

96.73

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.01	6.3230	5.0	(0,1,-1)
15.55	5.6985	5.9	(0,2,0)
15.79	5.6143	12.7	(0,2,-1)
16.27	5.4477	2.2	(0,0,1)
16.34	5.4241	4.2	(1,1,-1)
17.40	5.0978	5.0	(1,-2,0)
17.65	5.0244	11.7	(1,1,0)
19.61	4.5277	11.3	(1,2,-1)
20.61	4.3098	6.3	(0,3,-1)
22.20	4.0049	1.6	(1,-2,1)
22.44	3.9618	23.4	(1,-1,1)
23.35	3.8098	2.3	(1,-3,0)
23.67	3.7586	11.2	(1,2,0)
24.60	3.6183	9.9	(1,-3,1)
25.02	3.5586	9.1	(1,3,-1)
25.26	3.5252	10.9	(1,0,1)
25.51	3.4921	1.2	(1,-2,-1)
25.69	3.4674	10.4	(2,0,-1)
26.27	3.3923	6.9	(2,-1,0)
26.84	3.3215	5.0	(2,1,-1)
27.32	3.2644	1.5	(2,-2,0)
27.37	3.2588	3.7	(1,2,-2)
27.54	3.2384	4.7	(2,0,0)
27.60	3.2315	8.1	(1,1,-2)

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Energy Properties

Formation Energy/atom

0.17236

eV/atom

Energy/atom

-3.62660

eV/atom

Energy above Hull

0.2422

eV/atom

Uncorrected Energy

-3.6672

eV/atom

Volume/atom

18.37

Å³

c/a Ratio

0.9325

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0070

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.571

Element Family

N/A

Solute Fraction

0.429

Interstitial Fraction

0.571

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.492

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjewc aaadzygt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075253

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075253, 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…

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Raw CIF Data

# generated using pymatgen
data_Mg3Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.13175921
_cell_length_b   13.32853429
_cell_length_c   6.65002594
_cell_angle_alpha   116.38735247
_cell_angle_beta   107.93206398
_cell_angle_gamma   96.73128258
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg12 Si16'
_cell_volume   514.26421019
_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  0.83387000  0.56021400  0.88075000  1.0
  Mg  Mg1  1  0.54039600  0.61898900  0.22184300  1.0
  Mg  Mg2  1  0.01918200  0.06240800  0.19842500  1.0
  Mg  Mg3  1  0.23161800  0.90552100  0.86628400  1.0
  Mg  Mg4  1  0.41935000  0.22279000  0.92834600  1.0
  Mg  Mg5  1  0.82583900  0.15576000  0.84336700  1.0
  Mg  Mg6  1  0.45705700  0.65145900  0.69796000  1.0
  Mg  Mg7  1  0.95776500  0.61652900  0.52647500  1.0
  Mg  Mg8  1  0.14748100  0.44510400  0.12820800  1.0
  Mg  Mg9  1  0.90218800  0.34260500  0.36375200  1.0
  Mg  Mg10  1  0.32945300  0.96148000  0.45599900  1.0
  Mg  Mg11  1  0.65867100  0.90718800  0.21032400  1.0
  Si  Si12  1  0.05060500  0.05261000  0.60168600  1.0
  Si  Si13  1  0.55658900  0.87134600  0.72842200  1.0
  Si  Si14  1  0.18533300  0.53063000  0.81128400  1.0
  Si  Si15  1  0.54391200  0.44717200  0.38747500  1.0
  Si  Si16  1  0.73775500  0.28717700  0.63521000  1.0
  Si  Si17  1  0.44765000  0.12103900  0.32717700  1.0
  Si  Si18  1  0.23864100  0.72598500  0.39327200  1.0
  Si  Si19  1  0.89707000  0.76404500  0.32018900  1.0
  Si  Si20  1  0.06251900  0.24623900  0.66091100  1.0
  Si  Si21  1  0.42028300  0.42570500  0.69913600  1.0
  Si  Si22  1  0.86047500  0.91710200  0.66866500  1.0
  Si  Si23  1  0.61959400  0.07507700  0.04516100  1.0
  Si  Si24  1  0.70068600  0.40762300  0.01197500  1.0
  Si  Si25  1  0.25685400  0.27069400  0.27879900  1.0
  Si  Si26  1  0.27439200  0.74840600  0.05097100  1.0
  Si  Si27  1  0.91821500  0.79294000  0.97475900  1.0

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