Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074611 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074611

Elements

Sites

Density

2.1932

g/cm³

Volume

274.80

Å³

Cell a

5.8401

Cell b

6.4039

Cell c

8.4328

α Angle

103.83

β Angle

108.96

γ Angle

102.26

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
15.70	5.6443	7.6	(0,1,-1)
16.35	5.4228	1.2	(1,0,-1)
18.76	4.7293	9.9	(1,-1,0)
21.27	4.1765	2.9	(1,-1,-1)
22.03	4.0344	7.8	(0,1,1)
23.02	3.8641	2.5	(1,0,-2)
23.22	3.8310	2.2	(1,1,-1)
24.24	3.6714	6.4	(1,0,1)
26.07	3.4186	4.9	(1,1,0)
26.14	3.4084	1.6	(1,1,-2)
28.58	3.1228	2.8	(0,2,-1)
30.30	2.9500	1.4	(0,2,0)
30.74	2.9087	1.7	(1,-2,1)
31.39	2.8496	27.6	(2,0,-1)
31.71	2.8222	4.3	(0,2,-2)
31.71	2.8218	5.6	(1,-1,2)
31.77	2.8167	37.7	(2,-1,-1)
32.72	2.7368	18.6	(2,-1,0)
32.95	2.7185	4.2	(1,0,-3)
33.04	2.7114	3.5	(2,0,-2)
33.30	2.6908	5.2	(1,-2,-1)
33.33	2.6883	2.4	(1,1,1)
33.88	2.6460	100.0	(0,1,-3)
34.22	2.6203	2.4	(2,0,0)

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Energy Properties

Formation Energy/atom

0.11625

eV/atom

Energy/atom

-3.14058

eV/atom

Energy above Hull

0.2093

eV/atom

Uncorrected Energy

-3.1710

eV/atom

Volume/atom

19.63

Å³

c/a Ratio

1.4440

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

0.724

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjdsl aaadbjxe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074611

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074611, 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   5.84006400
_cell_length_b   6.40386022
_cell_length_c   8.43275711
_cell_angle_alpha   103.82901526
_cell_angle_beta   108.95675947
_cell_angle_gamma   102.26160805
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   274.80331221
_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  0.40958600  0.10914600  0.13374200  1.0
  Mg  Mg1  1  0.31917500  0.89968200  0.40577300  1.0
  Mg  Mg2  1  0.86521600  0.98609000  0.45209500  1.0
  Mg  Mg3  1  0.20419700  0.72541300  0.73437200  1.0
  Mg  Mg4  1  0.52375900  0.58932100  0.05626100  1.0
  Mg  Mg5  1  0.02478100  0.42000900  0.31445100  1.0
  Mg  Mg6  1  0.74843200  0.23163000  0.87531700  1.0
  Mg  Mg7  1  0.72875000  0.75043000  0.75532500  1.0
  Si  Si8  1  0.31542500  0.34245200  0.62979000  1.0
  Si  Si9  1  0.67016100  0.32353100  0.54510800  1.0
  Si  Si10  1  0.56808800  0.55880200  0.37555900  1.0
  Si  Si11  1  0.05357300  0.67587300  0.03958700  1.0
  Si  Si12  1  0.87476500  0.98057400  0.11580400  1.0
  Si  Si13  1  0.19407400  0.15712700  0.81684800  1.0

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