Mg3Si4

Traditional Materials TRA

MP-ID: mp-1074934 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1074934

Elements

Sites

Density

2.3136

g/cm³

Volume

265.93

Å³

Cell a

6.3063

Cell b

6.5084

Cell c

7.4264

α Angle

113.38

β Angle

108.09

γ Angle

83.61

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
13.58	6.5196	6.6	(0,0,1)
14.78	5.9941	1.3	(1,0,0)
14.83	5.9735	1.5	(0,1,0)
15.82	5.6027	16.0	(0,1,-1)
16.92	5.2402	8.5	(1,0,-1)
18.93	4.6873	8.1	(1,1,-1)
20.85	4.2605	6.3	(1,-1,0)
21.14	4.2024	1.9	(1,1,0)
23.75	3.7465	1.8	(0,1,1)
24.19	3.6794	20.1	(1,-1,1)
25.42	3.5038	7.3	(1,1,-2)
25.62	3.4765	3.2	(0,1,-2)
25.72	3.4634	1.3	(1,-1,-1)
27.05	3.2960	2.9	(1,0,-2)
27.36	3.2598	5.2	(0,0,2)
27.67	3.2235	13.6	(0,2,-1)
28.93	3.0865	4.6	(2,0,-1)
29.72	3.0061	1.8	(1,2,-1)
29.81	2.9970	10.1	(2,0,0)
29.92	2.9867	20.2	(0,2,0)
30.28	2.9516	9.9	(1,1,1)
30.29	2.9509	29.1	(2,1,-1)
31.88	2.8071	62.8	(1,2,-2)
33.01	2.7133	44.8	(2,1,-2)

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Energy Properties

Formation Energy/atom

0.15450

eV/atom

Energy/atom

-3.64446

eV/atom

Energy above Hull

0.2243

eV/atom

Uncorrected Energy

-3.6850

eV/atom

Volume/atom

18.99

Å³

c/a Ratio

1.1776

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

0.504

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjeev aaadcehr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074934

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1074934, 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   6.30625500
_cell_length_b   6.50835183
_cell_length_c   7.42637766
_cell_angle_alpha   113.37907124
_cell_angle_beta   108.08766693
_cell_angle_gamma   83.61452820
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   265.92776037
_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  0.86016800  0.51904600  0.39132700  1.0
  Mg  Mg1  1  0.45876100  0.78833300  0.52315800  1.0
  Mg  Mg2  1  0.55395600  0.25899800  0.92022800  1.0
  Mg  Mg3  1  0.73700700  0.74541200  0.92840400  1.0
  Mg  Mg4  1  0.95061300  0.96681100  0.40204300  1.0
  Mg  Mg5  1  0.13897000  0.15252200  0.15151400  1.0
  Si  Si6  1  0.96355600  0.31281300  0.78972600  1.0
  Si  Si7  1  0.25106900  0.73462100  0.77780300  1.0
  Si  Si8  1  0.09562400  0.58135000  0.13938700  1.0
  Si  Si9  1  0.43152500  0.71630600  0.11578700  1.0
  Si  Si10  1  0.89962500  0.93553100  0.73918100  1.0
  Si  Si11  1  0.60163900  0.36150500  0.55346400  1.0
  Si  Si12  1  0.23256900  0.32428200  0.59986800  1.0
  Si  Si13  1  0.57155900  0.10269800  0.21480200  1.0

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