Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074285 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074285

Elements

Sites

Density

2.2880

g/cm³

Volume

263.42

Å³

Cell a

7.8392

Cell b

7.8392

Cell c

5.4214

α Angle

72.79

β Angle

72.79

γ Angle

111.59

Space Group

Point Group

Crystal System

Monoclinic

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
13.65	6.4887	7.0	(1,0,0)
13.66	6.4831	1.8	(1,-1,0)
19.25	4.6098	3.7	(0,0,1)
21.28	4.1762	9.0	(1,1,1)
23.68	3.7569	4.6	(1,-1,1)
23.74	3.7473	3.4	(1,1,0)
23.76	3.7441	3.9	(2,-1,0)
25.37	3.5109	5.2	(2,0,1)
26.43	3.3724	8.4	(2,-1,1)
27.49	3.2443	2.8	(2,0,0)
28.40	3.1423	3.7	(1,0,-1)
31.22	2.8650	7.7	(2,1,1)
33.23	2.6961	5.0	(1,1,2)
33.80	2.6516	28.9	(2,-2,1)
34.61	2.5918	14.0	(2,-1,-1)
34.87	2.5730	37.9	(1,0,2)
35.04	2.5607	32.7	(3,-1,1)
36.08	2.4894	16.2	(2,0,2)
36.63	2.4531	13.8	(2,1,0)
36.66	2.4516	100.0	(3,-1,0)
36.67	2.4507	5.4	(3,-2,0)
37.00	2.4295	70.2	(3,0,1)
37.25	2.4140	30.2	(2,1,2)
38.10	2.3622	62.6	(1,1,-1)

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Energy Properties

Formation Energy/atom

0.07969

eV/atom

Energy/atom

-3.17715

eV/atom

Energy above Hull

0.1728

eV/atom

Uncorrected Energy

-3.2076

eV/atom

Volume/atom

18.82

Å³

c/a Ratio

0.6916

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0022

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.748

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjdgb aaaefzjq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074285

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074285, 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   7.83919522
_cell_length_b   7.83919522
_cell_length_c   5.42141517
_cell_angle_alpha   72.78946031
_cell_angle_beta   72.78946031
_cell_angle_gamma   111.58600752
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   263.41733718
_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  0.45139900  0.45139900  0.51368300  1.0
  Mg  Mg1  1  0.93147600  0.68544100  0.38913200  1.0
  Mg  Mg2  1  0.94727200  0.31642700  0.78499600  1.0
  Mg  Mg3  1  0.19444000  0.47464500  0.10813300  1.0
  Mg  Mg4  1  0.47464500  0.19444000  0.10813300  1.0
  Mg  Mg5  1  0.68544100  0.93147600  0.38913200  1.0
  Mg  Mg6  1  0.31642700  0.94727200  0.78499600  1.0
  Mg  Mg7  1  0.00407700  0.00407700  0.63585100  1.0
  Si  Si8  1  0.11676500  0.11676500  0.04163000  1.0
  Si  Si9  1  0.62328800  0.62328800  0.87548000  1.0
  Si  Si10  1  0.89407000  0.58200700  0.96970600  1.0
  Si  Si11  1  0.58200700  0.89407000  0.96970600  1.0
  Si  Si12  1  0.73086100  0.27724600  0.46476100  1.0
  Si  Si13  1  0.27724600  0.73086100  0.46476100  1.0

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