Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074291 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074291

Elements

Sites

Density

2.3291

g/cm³

Volume

258.77

Å³

Cell a

4.9512

Cell b

7.1469

Cell c

7.7167

α Angle

88.81

β Angle

93.92

γ Angle

108.22

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
11.49	7.6987	2.7	(0,0,1)
13.04	6.7886	2.7	(0,1,0)
17.41	5.0933	1.4	(0,1,-1)
17.42	5.0902	1.5	(0,1,1)
21.52	4.1284	1.0	(1,0,-1)
22.83	3.8961	2.1	(1,0,1)
27.20	3.2787	3.5	(1,-2,0)
28.75	3.1051	6.5	(0,2,1)
34.38	2.6089	2.8	(1,1,-2)
35.15	2.5532	5.3	(1,-2,-2)
35.26	2.5451	2.5	(0,2,2)
36.09	2.4889	7.8	(1,1,2)
36.40	2.4683	3.3	(2,-1,0)
36.80	2.4425	100.0	(1,-2,2)
37.22	2.4156	87.2	(1,2,0)
37.47	2.4000	81.3	(0,1,3)
37.50	2.3985	84.6	(2,-1,-1)
38.36	2.3465	3.9	(2,0,0)
38.69	2.3275	2.1	(1,2,-1)
39.08	2.3051	2.7	(2,-1,1)
39.84	2.2630	66.7	(1,-3,-1)
39.84	2.2629	3.5	(0,3,0)
40.58	2.2231	1.9	(1,-3,1)
40.93	2.2049	1.4	(2,0,1)

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Energy Properties

Formation Energy/atom

0.16371

eV/atom

Energy/atom

-3.09312

eV/atom

Energy above Hull

0.2568

eV/atom

Uncorrected Energy

-3.1236

eV/atom

Volume/atom

18.48

Å³

c/a Ratio

1.5586

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

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

0.692

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjdgq aaadxcdo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074291

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074291, 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   4.95118100
_cell_length_b   7.14687787
_cell_length_c   7.71670136
_cell_angle_alpha   88.80977248
_cell_angle_beta   93.91636032
_cell_angle_gamma   108.21852886
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   258.76531261
_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  0.55871800  0.81293100  0.49862100  1.0
  Mg  Mg1  1  0.21444700  0.92552300  0.77474200  1.0
  Mg  Mg2  1  0.48867500  0.27288500  0.99295000  1.0
  Mg  Mg3  1  0.10338900  0.51160900  0.93218600  1.0
  Mg  Mg4  1  0.34053200  0.32508400  0.60628500  1.0
  Mg  Mg5  1  0.94887600  0.57164600  0.55381600  1.0
  Mg  Mg6  1  0.72285800  0.20642200  0.34015800  1.0
  Mg  Mg7  1  0.78796200  0.66097600  0.18325100  1.0
  Si  Si8  1  0.36421100  0.87260400  0.13776200  1.0
  Si  Si9  1  0.12605000  0.98115500  0.37257000  1.0
  Si  Si10  1  0.87991800  0.03965500  0.02587600  1.0
  Si  Si11  1  0.65884800  0.68881200  0.83228200  1.0
  Si  Si12  1  0.79205800  0.18003100  0.72141700  1.0
  Si  Si13  1  0.26360900  0.45070800  0.27798400  1.0

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