Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075311 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075311

Elements

Sites

Density

2.3333

g/cm³

Volume

263.68

Å³

Cell a

5.3998

Cell b

7.0597

Cell c

7.7621

α Angle

113.38

β Angle

90.64

γ Angle

102.44

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
12.50	7.0832	6.8	(0,0,1)
14.08	6.2915	1.3	(0,1,0)
14.51	6.1033	5.9	(0,1,-1)
16.91	5.2423	7.1	(1,0,0)
19.27	4.6063	23.7	(1,-1,0)
19.95	4.4496	14.2	(1,0,-1)
22.16	4.0119	1.2	(1,0,1)
22.41	3.9670	7.3	(0,1,1)
23.24	3.8266	1.9	(0,1,-2)
23.87	3.7282	11.4	(1,1,-1)
24.57	3.6232	8.4	(1,1,0)
25.15	3.5416	29.8	(0,0,2)
27.85	3.2035	4.7	(1,-2,1)
28.37	3.1457	8.1	(0,2,0)
28.48	3.1345	47.6	(1,-1,2)
28.86	3.0936	10.6	(1,0,-2)
29.27	3.0516	34.9	(0,2,-2)
29.29	3.0488	4.9	(1,1,-2)
29.41	3.0373	8.8	(1,-2,0)
31.01	2.8835	2.3	(1,1,1)
31.81	2.8133	17.6	(1,-2,2)
31.99	2.7980	14.3	(1,0,2)
33.74	2.6566	44.5	(0,1,2)
33.75	2.6559	23.1	(2,-1,0)

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Energy Properties

Formation Energy/atom

0.12226

eV/atom

Energy/atom

-3.67670

eV/atom

Energy above Hull

0.1921

eV/atom

Uncorrected Energy

-3.7173

eV/atom

Volume/atom

18.83

Å³

c/a Ratio

1.4375

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.525

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjett aaaecihh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075311

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075311, 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   5.39975900
_cell_length_b   7.05967890
_cell_length_c   7.76204644
_cell_angle_alpha   113.37960579
_cell_angle_beta   90.64489361
_cell_angle_gamma   102.43595504
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   263.67884599
_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  0.79871800  0.60421500  0.40326300  1.0
  Mg  Mg1  1  0.44783500  0.87356200  0.65168300  1.0
  Mg  Mg2  1  0.41735000  0.30344500  0.95655900  1.0
  Mg  Mg3  1  0.77963700  0.69748400  0.90700500  1.0
  Mg  Mg4  1  0.12853600  0.98833900  0.37588700  1.0
  Mg  Mg5  1  0.90716500  0.17877700  0.12196400  1.0
  Si  Si6  1  0.84941500  0.29241700  0.77252200  1.0
  Si  Si7  1  0.24772800  0.55417600  0.80882300  1.0
  Si  Si8  1  0.26686600  0.57395200  0.26837900  1.0
  Si  Si9  1  0.60099800  0.87571900  0.26588200  1.0
  Si  Si10  1  0.97494300  0.97437500  0.72908400  1.0
  Si  Si11  1  0.66975200  0.24395100  0.46952700  1.0
  Si  Si12  1  0.31623200  0.41448900  0.48599900  1.0
  Si  Si13  1  0.34153800  0.92533000  0.03006300  1.0

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