Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074412 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074412

Elements

Sites

Density

2.1501

g/cm³

Volume

280.32

Å³

Cell a

5.3491

Cell b

6.7312

Cell c

8.4771

α Angle

98.06

β Angle

106.75

γ Angle

101.24

Space Group

P-1

Point Group

-1

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
11.15	7.9377	19.9	(0,0,1)
13.72	6.4559	4.2	(0,1,0)
15.78	5.6165	2.4	(0,1,-1)
17.88	4.9617	1.9	(1,0,0)
19.45	4.5630	14.6	(0,1,1)
19.67	4.5125	18.3	(1,-1,0)
21.14	4.2017	3.8	(1,-1,-1)
23.72	3.7503	7.0	(1,0,-2)
23.73	3.7490	54.1	(0,1,-2)
23.76	3.7445	45.1	(1,1,-1)
24.04	3.7013	12.0	(1,0,1)
24.10	3.6931	3.1	(1,-1,1)
25.21	3.5330	5.1	(1,1,0)
27.57	3.2357	3.0	(0,2,-1)
27.63	3.2289	1.7	(1,-1,-2)
27.63	3.2280	9.1	(0,2,0)
28.76	3.1037	22.8	(0,1,2)
29.01	3.0775	16.7	(1,-2,0)
31.15	2.8715	4.4	(1,-2,-1)
31.87	2.8083	32.5	(0,2,-2)
32.78	2.7323	42.4	(1,0,-3)
33.17	2.7006	17.5	(1,0,2)
33.88	2.6459	49.3	(0,0,3)
34.18	2.6230	33.1	(2,0,-1)

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Energy Properties

Formation Energy/atom

0.05534

eV/atom

Energy/atom

-3.20150

eV/atom

Energy above Hull

0.1484

eV/atom

Uncorrected Energy

-3.2319

eV/atom

Volume/atom

20.02

Å³

c/a Ratio

1.5848

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

0.764

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjdle aaaecuhy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074412

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074412, 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   5.34913100
_cell_length_b   6.73115978
_cell_length_c   8.47705607
_cell_angle_alpha   98.06297272
_cell_angle_beta   106.75340977
_cell_angle_gamma   101.24347250
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   280.31662609
_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  0.29992700  0.20512900  0.39267700  1.0
  Mg  Mg1  1  0.21606200  0.55808400  0.68926800  1.0
  Mg  Mg2  1  0.05957200  0.75561800  0.02661900  1.0
  Mg  Mg3  1  0.67036400  0.90094400  0.26798800  1.0
  Mg  Mg4  1  0.32963600  0.09905600  0.73201200  1.0
  Mg  Mg5  1  0.78393800  0.44191600  0.31073200  1.0
  Mg  Mg6  1  0.94042800  0.24438200  0.97338100  1.0
  Mg  Mg7  1  0.70007300  0.79487100  0.60732300  1.0
  Si  Si8  1  0.14472500  0.81054200  0.43699100  1.0
  Si  Si9  1  0.85527500  0.18945800  0.56300900  1.0
  Si  Si10  1  0.57521800  0.85943500  0.93288300  1.0
  Si  Si11  1  0.29026600  0.55776600  0.27440900  1.0
  Si  Si12  1  0.70973400  0.44223400  0.72559100  1.0
  Si  Si13  1  0.42478200  0.14056500  0.06711700  1.0

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