Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075031 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075031

Elements

Sites

Density

2.3969

g/cm³

Volume

256.69

Å³

Cell a

4.2331

Cell b

8.1913

Cell c

8.4067

α Angle

114.09

β Angle

89.48

γ Angle

104.15

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
11.59	7.6343	6.9	(0,0,1)
12.27	7.2133	5.8	(0,1,0)
20.17	4.4031	1.0	(0,1,1)
21.30	4.1724	3.8	(0,1,-2)
21.77	4.0830	15.0	(1,0,0)
22.01	4.0392	17.8	(1,-1,0)
22.43	3.9645	2.8	(0,2,-1)
23.63	3.7644	1.5	(1,0,-1)
24.68	3.6067	14.7	(0,2,0)
25.78	3.4562	4.4	(1,0,1)
25.93	3.4362	1.2	(0,2,-2)
26.30	3.3887	3.8	(1,-1,-1)
27.12	3.2881	2.3	(1,1,-1)
27.40	3.2553	3.1	(1,-2,1)
27.80	3.2090	6.2	(1,1,0)
28.37	3.1459	4.7	(1,-2,0)
29.99	2.9793	1.7	(1,-1,2)
30.37	2.9428	1.6	(1,0,-2)
30.75	2.9080	17.3	(0,1,2)
31.56	2.8348	16.9	(0,2,1)
32.02	2.7948	4.5	(0,1,-3)
33.04	2.7112	29.4	(1,1,1)
33.54	2.6719	4.4	(0,2,-3)
33.75	2.6560	15.3	(1,0,2)

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Energy Properties

Formation Energy/atom

0.16862

eV/atom

Energy/atom

-3.63033

eV/atom

Energy above Hull

0.2384

eV/atom

Uncorrected Energy

-3.6709

eV/atom

Volume/atom

18.33

Å³

c/a Ratio

1.9860

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

0.494

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjejc aaaefjiy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075031

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075031, 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   4.23307500
_cell_length_b   8.19134095
_cell_length_c   8.40674498
_cell_angle_alpha   114.08752354
_cell_angle_beta   89.47865832
_cell_angle_gamma   104.15034054
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   256.68529117
_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  0.41985600  0.41330800  0.91970600  1.0
  Mg  Mg1  1  0.19198800  0.96787900  0.83775000  1.0
  Mg  Mg2  1  0.00474500  0.58412600  0.37765500  1.0
  Mg  Mg3  1  0.34955200  0.25583900  0.23268000  1.0
  Mg  Mg4  1  0.22491400  0.01462300  0.47513700  1.0
  Mg  Mg5  1  0.07809400  0.73821200  0.06832000  1.0
  Si  Si6  1  0.79007200  0.15885200  0.72880300  1.0
  Si  Si7  1  0.57690600  0.74339200  0.27590500  1.0
  Si  Si8  1  0.86722200  0.29856300  0.52250900  1.0
  Si  Si9  1  0.45342200  0.48203800  0.58010900  1.0
  Si  Si10  1  0.61812900  0.80881300  0.59396100  1.0
  Si  Si11  1  0.58123200  0.74445200  0.86743400  1.0
  Si  Si12  1  0.85286600  0.25646400  0.03650700  1.0
  Si  Si13  1  0.74420300  0.03333100  0.23014400  1.0

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