Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074331 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074331

Elements

Sites

Density

2.2142

g/cm³

Volume

272.20

Å³

Cell a

8.0882

Cell b

8.0882

Cell c

5.1217

α Angle

78.98

β Angle

78.98

γ Angle

118.77

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
13.23	6.6943	14.6	(1,0,0)
18.69	4.7470	1.3	(0,0,1)
19.03	4.6639	14.4	(1,0,1)
22.42	3.9655	9.4	(2,-1,0)
22.67	3.9218	4.5	(1,-1,1)
23.80	3.7383	1.8	(1,1,1)
25.59	3.4804	1.8	(2,-2,0)
26.33	3.3855	10.5	(2,-1,1)
26.35	3.3823	3.5	(1,0,-1)
26.63	3.3472	1.6	(2,0,0)
27.07	3.2934	2.9	(2,0,1)
31.88	2.8068	14.7	(2,-2,1)
32.11	2.7876	67.6	(2,-1,-1)
33.75	2.6559	42.8	(2,1,1)
34.28	2.6158	11.3	(3,-2,0)
34.88	2.5720	53.9	(3,-1,0)
35.27	2.5446	35.9	(1,1,-1)
35.73	2.5127	17.8	(1,0,2)
35.87	2.5035	5.7	(2,1,0)
36.30	2.4750	41.7	(1,1,2)
37.04	2.4268	37.7	(3,-2,1)
37.64	2.3899	17.4	(2,0,-1)
37.91	2.3735	26.9	(0,0,2)
38.52	2.3373	100.0	(3,0,1)

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Energy Properties

Formation Energy/atom

0.07076

eV/atom

Energy/atom

-3.18607

eV/atom

Energy above Hull

0.1639

eV/atom

Uncorrected Energy

-3.2165

eV/atom

Volume/atom

19.44

Å³

c/a Ratio

0.6332

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

0.754

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjdhv aaadefgr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074331

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074331, 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   8.08814672
_cell_length_b   8.08814672
_cell_length_c   5.12169052
_cell_angle_alpha   78.97665055
_cell_angle_beta   78.97665055
_cell_angle_gamma   118.77309683
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   272.19522396
_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  0.45258400  0.45258400  0.43049500  1.0
  Mg  Mg1  1  0.97620100  0.72344000  0.40443600  1.0
  Mg  Mg2  1  0.94667600  0.31449200  0.67530700  1.0
  Mg  Mg3  1  0.21673900  0.50051400  0.01620800  1.0
  Mg  Mg4  1  0.50051400  0.21673900  0.01620800  1.0
  Mg  Mg5  1  0.72344000  0.97620100  0.40443600  1.0
  Mg  Mg6  1  0.31449200  0.94667600  0.67530700  1.0
  Mg  Mg7  1  0.95869700  0.95869700  0.89915400  1.0
  Si  Si8  1  0.13083900  0.13083900  0.32342800  1.0
  Si  Si9  1  0.62795900  0.62795900  0.80690800  1.0
  Si  Si10  1  0.86525000  0.56670600  0.99106500  1.0
  Si  Si11  1  0.56670600  0.86525000  0.99106500  1.0
  Si  Si12  1  0.68195900  0.28766100  0.43271500  1.0
  Si  Si13  1  0.28766100  0.68195900  0.43271500  1.0

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