Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074396 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074396

Elements

Sites

Density

2.1025

g/cm³

Volume

286.66

Å³

Cell a

5.0899

Cell b

10.2615

Cell c

7.1229

α Angle

124.63

β Angle

106.74

γ Angle

90.07

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
10.71	8.2567	5.8	(0,1,0)
13.03	6.7946	19.2	(0,1,-1)
16.15	5.4884	22.5	(0,0,1)
17.62	5.0341	6.4	(0,2,-1)
18.62	4.7663	5.8	(1,0,0)
19.46	4.5618	3.8	(1,-1,0)
19.93	4.4548	36.3	(1,0,-1)
21.52	4.1284	5.0	(0,2,0)
23.42	3.7981	8.1	(1,1,0)
24.22	3.6743	7.8	(0,1,1)
24.85	3.5825	8.1	(1,2,-1)
25.29	3.5217	1.8	(1,-1,-1)
25.42	3.5044	7.5	(1,-2,0)
25.49	3.4949	1.4	(1,-1,1)
26.22	3.3982	13.0	(0,3,-1)
26.23	3.3973	1.3	(0,2,-2)
26.60	3.3513	2.2	(1,-2,1)
27.50	3.2436	8.6	(0,1,-2)
27.65	3.2267	6.0	(1,1,-2)
27.97	3.1899	8.7	(1,2,-2)
28.80	3.1002	4.7	(1,0,1)
29.29	3.0489	6.2	(0,3,-2)
31.39	2.8495	4.6	(1,0,-2)
31.50	2.8403	9.8	(1,2,0)

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Energy Properties

Formation Energy/atom

0.21123

eV/atom

Energy/atom

-3.04560

eV/atom

Energy above Hull

0.3043

eV/atom

Uncorrected Energy

-3.0760

eV/atom

Volume/atom

20.48

Å³

c/a Ratio

1.3994

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0058

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

0.663

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjdkm aaaefqls

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074396

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074396, 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   5.08993227
_cell_length_b   10.26149971
_cell_length_c   7.12287629
_cell_angle_alpha   124.62949021
_cell_angle_beta   106.74150947
_cell_angle_gamma   90.06717820
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   286.65930358
_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  0.44089600  0.78106300  0.56670900  1.0
  Mg  Mg1  1  0.94679000  0.22099900  0.03570000  1.0
  Mg  Mg2  1  0.24884900  0.63902700  0.01563200  1.0
  Mg  Mg3  1  0.44442800  0.40277600  0.53637100  1.0
  Mg  Mg4  1  0.93802200  0.58505500  0.53519800  1.0
  Mg  Mg5  1  0.47035900  0.06559700  0.07410100  1.0
  Mg  Mg6  1  0.78203900  0.49057700  0.04405700  1.0
  Mg  Mg7  1  0.88991500  0.88776900  0.45406700  1.0
  Si  Si8  1  0.01516800  0.17895300  0.40295400  1.0
  Si  Si9  1  0.70195500  0.18801400  0.60689200  1.0
  Si  Si10  1  0.70461700  0.70621100  0.92692400  1.0
  Si  Si11  1  0.38763600  0.46399000  0.20922200  1.0
  Si  Si12  1  0.32672400  0.95452800  0.35511600  1.0
  Si  Si13  1  0.95256400  0.93535100  0.98712800  1.0

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