Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074526 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074526

Elements

Sites

Density

2.2898

g/cm³

Volume

263.21

Å³

Cell a

5.5635

Cell b

6.4160

Cell c

7.8828

α Angle

72.04

β Angle

81.95

γ Angle

81.17

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
14.61	6.0615	1.6	(0,1,0)
15.91	5.5715	5.2	(0,1,1)
19.15	4.6356	1.1	(1,0,1)
21.06	4.2181	8.0	(1,0,-1)
21.42	4.1475	14.5	(0,1,-1)
23.14	3.8436	8.6	(1,-1,0)
24.07	3.6979	3.2	(0,1,2)
24.79	3.5916	4.6	(1,-1,-1)
26.64	3.3460	1.5	(1,1,-1)
26.72	3.3369	3.1	(1,1,2)
27.58	3.2346	5.2	(1,0,2)
28.35	3.1481	2.1	(0,2,1)
29.47	3.0308	5.2	(0,2,0)
30.30	2.9500	4.7	(1,0,-2)
30.36	2.9443	1.1	(1,2,1)
31.41	2.8482	5.5	(1,-1,-2)
31.63	2.8288	1.5	(0,1,-2)
32.04	2.7934	3.2	(1,2,0)
32.13	2.7858	14.7	(0,2,2)
32.74	2.7354	12.5	(2,0,0)
33.34	2.6873	2.3	(1,2,2)
33.77	2.6543	13.9	(2,0,1)
33.78	2.6531	62.1	(2,1,1)
34.35	2.6105	36.6	(2,1,0)

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Energy Properties

Formation Energy/atom

0.08406

eV/atom

Energy/atom

-3.17277

eV/atom

Energy above Hull

0.1772

eV/atom

Uncorrected Energy

-3.2032

eV/atom

Volume/atom

18.80

Å³

c/a Ratio

1.4169

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

0.745

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjdpl aaaefynl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074526

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074526, 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   5.56352400
_cell_length_b   6.41602544
_cell_length_c   7.88276729
_cell_angle_alpha   72.04427030
_cell_angle_beta   81.94831759
_cell_angle_gamma   81.17112748
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   263.21400364
_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  0.15978700  0.50533300  0.20345300  1.0
  Mg  Mg1  1  0.82084300  0.03985500  0.97454700  1.0
  Mg  Mg2  1  0.75793800  0.85111400  0.67805100  1.0
  Mg  Mg3  1  0.65694200  0.21219500  0.31518200  1.0
  Mg  Mg4  1  0.46564600  0.46382600  0.88229400  1.0
  Mg  Mg5  1  0.38292100  0.66872400  0.47822400  1.0
  Mg  Mg6  1  0.90154300  0.38864300  0.59359100  1.0
  Mg  Mg7  1  0.29151200  0.02192100  0.09587300  1.0
  Si  Si8  1  0.17385500  0.08567100  0.44924000  1.0
  Si  Si9  1  0.64063100  0.64569300  0.12686400  1.0
  Si  Si10  1  0.22205300  0.87835600  0.77402900  1.0
  Si  Si11  1  0.89577900  0.80526100  0.33962100  1.0
  Si  Si12  1  0.94699100  0.46546600  0.92864500  1.0
  Si  Si13  1  0.43374000  0.21791300  0.66029800  1.0

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