Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075104 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075104

Elements

Sites

Density

2.4045

g/cm³

Volume

255.88

Å³

Cell a

5.3231

Cell b

6.8106

Cell c

7.9209

α Angle

103.88

β Angle

108.43

γ Angle

99.05

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
12.38	7.1469	20.3	(0,0,1)
13.84	6.3966	6.1	(0,1,0)
15.47	5.7263	15.8	(0,1,-1)
18.16	4.8858	3.6	(1,0,0)
19.88	4.4659	9.2	(1,-1,0)
21.31	4.1689	2.9	(0,1,1)
23.10	3.8506	33.3	(1,1,-1)
24.49	3.6344	11.6	(0,1,-2)
24.76	3.5960	10.0	(1,-1,1)
24.86	3.5822	5.8	(1,0,-2)
24.92	3.5735	1.4	(0,0,2)
25.59	3.4811	5.0	(1,1,0)
25.60	3.4793	26.2	(1,0,1)
26.79	3.3279	1.6	(0,2,-1)
27.90	3.1983	16.6	(0,2,0)
29.25	3.0533	6.7	(1,-2,0)
30.07	2.9719	1.8	(1,-1,-2)
31.10	2.8755	3.1	(1,-2,1)
31.24	2.8632	3.7	(0,2,-2)
32.25	2.7757	1.7	(0,1,2)
32.63	2.7446	3.1	(1,-2,-1)
33.13	2.7041	94.2	(1,1,1)
33.95	2.6404	71.3	(1,2,-1)
33.98	2.6382	4.7	(1,-1,2)

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Energy Properties

Formation Energy/atom

0.13042

eV/atom

Energy/atom

-3.66854

eV/atom

Energy above Hull

0.2002

eV/atom

Uncorrected Energy

-3.7091

eV/atom

Volume/atom

18.28

Å³

c/a Ratio

1.4880

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0086

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

0.520

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjeos aaadxdni

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075104

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075104, 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   5.32306400
_cell_length_b   6.81057384
_cell_length_c   7.92094426
_cell_angle_alpha   103.87972644
_cell_angle_beta   108.42615386
_cell_angle_gamma   99.04567040
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   255.87565496
_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  0.63124100  0.92897600  0.40534400  1.0
  Mg  Mg1  1  0.06822300  0.67972200  0.47646200  1.0
  Mg  Mg2  1  0.34207600  0.71020600  0.89888500  1.0
  Mg  Mg3  1  0.14264100  0.17686900  0.89100400  1.0
  Mg  Mg4  1  0.47256400  0.39018900  0.42872500  1.0
  Mg  Mg5  1  0.02861600  0.92493000  0.15150400  1.0
  Si  Si6  1  0.79622300  0.45282200  0.86787500  1.0
  Si  Si7  1  0.59078900  0.06572500  0.80928200  1.0
  Si  Si8  1  0.19559300  0.56038100  0.16072600  1.0
  Si  Si9  1  0.63461200  0.50519600  0.13955800  1.0
  Si  Si10  1  0.76331600  0.75904900  0.73416300  1.0
  Si  Si11  1  0.99978600  0.36099800  0.60743800  1.0
  Si  Si12  1  0.22384100  0.09093000  0.54417000  1.0
  Si  Si13  1  0.61053800  0.14039600  0.13149600  1.0

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