Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074307 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074307

Elements

Sites

Density

2.2988

g/cm³

Volume

262.18

Å³

Cell a

4.6857

Cell b

7.5057

Cell c

7.6166

α Angle

85.65

β Angle

81.56

γ Angle

82.34

Space Group

P-1

Point Group

-1

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
11.77	7.5217	1.7	(0,0,1)
11.92	7.4265	4.6	(0,1,0)
16.28	5.4432	3.6	(0,1,1)
21.20	4.1903	4.6	(1,0,1)
21.43	4.1468	4.6	(1,1,0)
23.97	3.7132	1.9	(0,2,0)
29.75	3.0033	1.8	(1,2,1)
32.46	2.7579	5.7	(1,-1,2)
32.78	2.7321	3.6	(1,0,-2)
32.82	2.7287	1.0	(1,-2,0)
32.92	2.7209	3.7	(1,2,-1)
34.52	2.5986	2.3	(1,-2,1)
34.92	2.5696	100.0	(0,2,-2)
35.37	2.5381	69.4	(1,-1,-2)
35.44	2.5330	48.7	(1,-2,-1)
35.81	2.5072	6.0	(0,0,3)
36.29	2.4755	5.2	(0,3,0)
37.18	2.4180	6.2	(0,1,3)
37.59	2.3926	3.4	(0,3,1)
38.44	2.3417	2.0	(1,0,3)
38.96	2.3120	82.8	(1,1,3)
39.35	2.2895	47.7	(2,0,1)
39.51	2.2809	82.4	(1,3,1)
39.56	2.2779	43.1	(2,1,0)

Get direct link

Energy Properties

Formation Energy/atom

0.11752

eV/atom

Energy/atom

-3.13931

eV/atom

Energy above Hull

0.2106

eV/atom

Uncorrected Energy

-3.1697

eV/atom

Volume/atom

18.73

Å³

c/a Ratio

1.6255

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0187

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.571

Element Family

N/A

Solute Fraction

0.429

Interstitial Fraction

0.429

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.723

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjdhh aaadxcwx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074307

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074307, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Mg4Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68572500
_cell_length_b   7.50570353
_cell_length_c   7.61663056
_cell_angle_alpha   85.65086201
_cell_angle_beta   81.55960878
_cell_angle_gamma   82.34095216
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   262.17614143
_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  0.05227400  0.02635200  0.29445000  1.0
  Mg  Mg1  1  0.54335000  0.79322000  0.53250400  1.0
  Mg  Mg2  1  0.31585300  0.45198900  0.76997900  1.0
  Mg  Mg3  1  0.81154100  0.25996300  0.97700600  1.0
  Mg  Mg4  1  0.18845900  0.74003700  0.02299400  1.0
  Mg  Mg5  1  0.45665000  0.20678000  0.46749600  1.0
  Mg  Mg6  1  0.68414700  0.54801100  0.23002100  1.0
  Mg  Mg7  1  0.94772600  0.97364800  0.70555000  1.0
  Si  Si8  1  0.38630400  0.07540100  0.87067700  1.0
  Si  Si9  1  0.61369600  0.92459900  0.12932300  1.0
  Si  Si10  1  0.76290400  0.62984900  0.83262800  1.0
  Si  Si11  1  0.88430500  0.37520600  0.57757000  1.0
  Si  Si12  1  0.11569500  0.62479400  0.42243000  1.0
  Si  Si13  1  0.23709600  0.37015100  0.16737200  1.0

Get direct link