Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074345 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074345

Elements

Sites

Density

2.2628

g/cm³

Volume

266.35

Å³

Cell a

5.0146

Cell b

7.2580

Cell c

7.7709

α Angle

97.52

β Angle

97.41

γ Angle

105.38

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
11.66	7.5901	4.4	(0,0,1)
19.37	4.5817	3.3	(1,-1,0)
20.24	4.3873	5.6	(1,0,-1)
23.17	3.8386	1.2	(1,-1,1)
23.69	3.7554	2.5	(1,0,1)
25.85	3.4464	1.1	(0,2,0)
26.49	3.3644	2.5	(0,2,-1)
27.24	3.2739	3.2	(1,-2,0)
27.43	3.2521	5.6	(1,0,-2)
28.75	3.1055	1.4	(0,1,2)
29.81	2.9971	6.0	(1,-1,-2)
30.28	2.9519	5.8	(0,2,1)
30.45	2.9355	1.0	(1,1,1)
30.96	2.8883	5.4	(1,1,-2)
31.35	2.8535	4.3	(1,-1,2)
31.92	2.8038	1.9	(0,2,-2)
32.59	2.7476	3.8	(1,0,2)
35.37	2.5378	1.5	(1,-2,2)
35.48	2.5300	23.5	(0,0,3)
35.63	2.5201	79.0	(0,1,-3)
35.68	2.5165	38.4	(1,2,-1)
36.20	2.4817	39.5	(2,-1,0)
36.30	2.4751	59.9	(1,2,0)
36.77	2.4443	13.4	(2,-1,-1)

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Energy Properties

Formation Energy/atom

0.13080

eV/atom

Energy/atom

-3.12603

eV/atom

Energy above Hull

0.2239

eV/atom

Uncorrected Energy

-3.1565

eV/atom

Volume/atom

19.02

Å³

c/a Ratio

1.5497

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

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

0.714

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjdie aaaefnbe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074345

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074345, 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_Mg4Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01457400
_cell_length_b   7.25794630
_cell_length_c   7.77089457
_cell_angle_alpha   97.52455805
_cell_angle_beta   97.41347250
_cell_angle_gamma   105.38330458
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   266.34730840
_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  0.29803500  0.24605300  0.59920200  1.0
  Mg  Mg1  1  0.03820800  0.91383000  0.88725200  1.0
  Mg  Mg2  1  0.23157200  0.33901200  0.98820400  1.0
  Mg  Mg3  1  0.84866200  0.59465900  0.10516800  1.0
  Mg  Mg4  1  0.47466700  0.83121100  0.19909500  1.0
  Mg  Mg5  1  0.89985200  0.46949000  0.70538700  1.0
  Mg  Mg6  1  0.13721700  0.81288300  0.50572400  1.0
  Mg  Mg7  1  0.65051200  0.25623600  0.30214200  1.0
  Si  Si8  1  0.61557600  0.13965800  0.89706900  1.0
  Si  Si9  1  0.74569700  0.05982600  0.60838700  1.0
  Si  Si10  1  0.44388400  0.68037500  0.83588600  1.0
  Si  Si11  1  0.21566100  0.46064600  0.32281700  1.0
  Si  Si12  1  0.05647300  0.02101800  0.24440000  1.0
  Si  Si13  1  0.59401600  0.67499200  0.54927700  1.0

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