Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075196 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075196

Elements

Sites

Density

2.4525

g/cm³

Volume

250.86

Å³

Cell a

6.4326

Cell b

6.7455

Cell c

6.8413

α Angle

108.12

β Angle

107.24

γ Angle

103.83

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
14.84	5.9688	3.1	(0,1,0)
14.88	5.9540	1.5	(0,0,1)
16.63	5.3316	4.3	(1,0,-1)
17.12	5.1807	5.1	(1,-1,0)
22.68	3.9209	2.1	(1,-1,-1)
22.83	3.8959	2.8	(1,-1,1)
25.10	3.5477	5.2	(0,1,1)
25.57	3.4844	1.2	(1,0,1)
27.36	3.2594	2.2	(0,2,-1)
27.43	3.2521	1.4	(0,1,-2)
27.67	3.2240	2.4	(1,0,-2)
29.01	3.0782	1.1	(1,-2,1)
29.87	2.9911	4.2	(2,-1,-1)
29.94	2.9844	5.7	(0,2,0)
31.28	2.8599	2.4	(2,0,0)
32.58	2.7482	5.9	(0,2,-2)
34.00	2.6366	10.3	(1,2,-1)
34.63	2.5904	3.0	(2,-2,0)
34.66	2.5884	7.7	(1,-1,-2)
34.86	2.5740	14.3	(1,-1,2)
34.87	2.5730	4.4	(1,-2,-1)
35.34	2.5401	62.4	(1,1,1)
35.75	2.5115	100.0	(1,2,-2)
35.90	2.5016	25.1	(2,-1,1)

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Energy Properties

Formation Energy/atom

0.24036

eV/atom

Energy/atom

-3.55859

eV/atom

Energy above Hull

0.3102

eV/atom

Uncorrected Energy

-3.5992

eV/atom

Volume/atom

17.92

Å³

c/a Ratio

1.0635

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

0.453

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjepm aaadedjk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075196

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075196, 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   6.43257300
_cell_length_b   6.74551482
_cell_length_c   6.84125769
_cell_angle_alpha   108.12369798
_cell_angle_beta   107.24286766
_cell_angle_gamma   103.82720305
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   250.86412184
_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  0.13446600  0.11544100  0.47782400  1.0
  Mg  Mg1  1  0.46322400  0.89814300  0.40862400  1.0
  Mg  Mg2  1  0.90988600  0.06716300  0.78260200  1.0
  Mg  Mg3  1  0.29239300  0.53641000  0.92388200  1.0
  Mg  Mg4  1  0.69053900  0.98800000  0.09004900  1.0
  Mg  Mg5  1  0.40038000  0.28724300  0.20540000  1.0
  Si  Si6  1  0.96576700  0.47866100  0.13905600  1.0
  Si  Si7  1  0.65736600  0.56339100  0.72669900  1.0
  Si  Si8  1  0.25048700  0.89430500  0.77716600  1.0
  Si  Si9  1  0.05288500  0.82823400  0.04744100  1.0
  Si  Si10  1  0.25277000  0.55311000  0.51319200  1.0
  Si  Si11  1  0.84819600  0.36031700  0.51252800  1.0
  Si  Si12  1  0.56339800  0.23432200  0.82866900  1.0
  Si  Si13  1  0.76478900  0.69541600  0.32063600  1.0

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