Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075111 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075111

Elements

Sites

Density

2.4944

g/cm³

Volume

246.65

Å³

Cell a

6.0356

Cell b

7.8837

Cell c

6.8834

α Angle

114.91

β Angle

97.31

γ Angle

116.01

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
14.55	6.0890	8.8	(0,1,-1)
14.80	5.9856	3.5	(0,1,0)
15.36	5.7676	3.2	(0,0,1)
15.67	5.6562	1.9	(1,-1,0)
17.70	5.0114	3.9	(1,0,0)
18.48	4.8004	18.2	(1,0,-1)
21.17	4.1959	1.3	(1,-1,1)
29.23	3.0557	1.5	(1,0,-2)
29.34	3.0445	2.7	(0,2,-2)
29.56	3.0223	3.7	(1,1,-2)
29.85	2.9928	3.3	(0,2,0)
30.21	2.9586	1.4	(2,-1,0)
31.01	2.8838	3.0	(0,0,2)
31.29	2.8591	3.1	(2,-1,-1)
31.64	2.8281	2.1	(2,-2,0)
33.08	2.7080	2.5	(2,0,-1)
33.83	2.6494	2.3	(1,-1,2)
34.03	2.6343	11.5	(1,-2,-1)
34.16	2.6248	4.8	(1,-3,1)
34.27	2.6166	7.9	(2,-2,1)
35.84	2.5057	25.0	(2,0,0)
35.98	2.4958	6.8	(1,-1,-2)
36.40	2.4684	68.0	(2,-2,-1)
36.61	2.4545	5.7	(1,2,-1)

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Energy Properties

Formation Energy/atom

0.21163

eV/atom

Energy/atom

-3.58732

eV/atom

Energy above Hull

0.2815

eV/atom

Uncorrected Energy

-3.6279

eV/atom

Volume/atom

17.62

Å³

c/a Ratio

1.1405

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

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

0.465

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjemn aaadxbss

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075111

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075111, 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   6.03556205
_cell_length_b   7.88368880
_cell_length_c   6.88338981
_cell_angle_alpha   114.91176196
_cell_angle_beta   97.31246502
_cell_angle_gamma   116.00622142
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   246.64930952
_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  0.79564300  0.52321900  0.54157200  1.0
  Mg  Mg1  1  0.17967200  0.60841400  0.93050800  1.0
  Mg  Mg2  1  0.72888300  0.06093200  0.27716300  1.0
  Mg  Mg3  1  0.81239600  0.97179800  0.78518100  1.0
  Mg  Mg4  1  0.41895400  0.41972800  0.11853000  1.0
  Mg  Mg5  1  0.23123100  0.06362800  0.22870700  1.0
  Si  Si6  1  0.94264200  0.79327600  0.37737600  1.0
  Si  Si7  1  0.34798200  0.79112800  0.40447100  1.0
  Si  Si8  1  0.17250800  0.21193200  0.64623600  1.0
  Si  Si9  1  0.61807700  0.27990800  0.75250000  1.0
  Si  Si10  1  0.70474000  0.67809000  0.95295100  1.0
  Si  Si11  1  0.93617800  0.39069200  0.15376000  1.0
  Si  Si12  1  0.29200800  0.50344900  0.53031400  1.0
  Si  Si13  1  0.31905700  0.95044800  0.80096300  1.0

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