Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075132 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075132

Elements

Sites

Density

2.4853

g/cm³

Volume

247.56

Å³

Cell a

5.7597

Cell b

6.9338

Cell c

7.2047

α Angle

113.73

β Angle

91.15

γ Angle

107.71

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
13.61	6.5072	1.7	(0,0,1)
14.85	5.9668	1.3	(0,1,0)
15.25	5.8112	9.0	(0,1,-1)
16.38	5.4130	2.0	(1,0,0)
17.98	4.9333	1.7	(1,-1,0)
20.23	4.3899	1.5	(1,-1,1)
24.79	3.5917	1.7	(1,-1,-1)
27.41	3.2536	3.1	(0,0,2)
28.82	3.0975	1.8	(1,-2,0)
29.62	3.0161	1.4	(1,-1,2)
29.63	3.0146	4.3	(1,0,-2)
30.77	2.9056	2.7	(0,2,-2)
31.29	2.8589	24.8	(2,-1,0)
32.13	2.7855	1.8	(1,-2,2)
33.10	2.7065	10.2	(2,0,0)
33.32	2.6887	4.5	(1,1,1)
33.72	2.6577	15.6	(2,0,-1)
34.40	2.6069	4.6	(1,0,2)
34.68	2.5863	5.9	(2,-1,-1)
36.06	2.4908	2.4	(1,-1,-2)
36.19	2.4819	71.0	(2,-2,1)
36.24	2.4788	1.9	(1,-2,-1)
36.42	2.4667	12.7	(2,-2,0)
36.70	2.4490	8.7	(0,1,2)

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Energy Properties

Formation Energy/atom

0.23592

eV/atom

Energy/atom

-3.56303

eV/atom

Energy above Hull

0.3057

eV/atom

Uncorrected Energy

-3.6036

eV/atom

Volume/atom

17.68

Å³

c/a Ratio

1.2509

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0064

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

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

0.453

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjenj aaadxchr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075132

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075132, 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   5.75972200
_cell_length_b   6.93378141
_cell_length_c   7.20473915
_cell_angle_alpha   113.72595910
_cell_angle_beta   91.15196726
_cell_angle_gamma   107.71001181
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   247.55779111
_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  0.46274800  0.54430300  0.38888900  1.0
  Mg  Mg1  1  0.85392400  0.97877300  0.51078800  1.0
  Mg  Mg2  1  0.31908500  0.21950100  0.88979800  1.0
  Mg  Mg3  1  0.83500400  0.25999500  0.95845300  1.0
  Mg  Mg4  1  0.97594300  0.56935800  0.42828700  1.0
  Mg  Mg5  1  0.07979400  0.09170600  0.21297900  1.0
  Si  Si6  1  0.39047500  0.83516100  0.84989900  1.0
  Si  Si7  1  0.66509800  0.37901400  0.66077300  1.0
  Si  Si8  1  0.57483200  0.14580200  0.25541000  1.0
  Si  Si9  1  0.76534300  0.66167000  0.07646900  1.0
  Si  Si10  1  0.80390800  0.80629300  0.80679500  1.0
  Si  Si11  1  0.36712300  0.94663500  0.46165100  1.0
  Si  Si12  1  0.15084600  0.41309600  0.67195700  1.0
  Si  Si13  1  0.25610500  0.64874300  0.07454200  1.0

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