Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074587 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074587

Elements

Sites

Density

2.2067

g/cm³

Volume

273.13

Å³

Cell a

5.3823

Cell b

7.1795

Cell c

7.9432

α Angle

113.00

β Angle

94.34

γ Angle

101.28

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
13.82	6.4069	2.0	(0,1,0)
14.18	6.2438	1.9	(0,1,-1)
19.29	4.6024	59.2	(1,0,-1)
21.19	4.1938	16.6	(1,-1,1)
22.06	4.0300	1.2	(0,1,1)
22.75	3.9091	8.1	(0,1,-2)
23.25	3.8257	1.1	(1,1,-1)
24.35	3.6559	2.8	(1,-1,-1)
24.54	3.6270	2.7	(1,1,0)
24.71	3.6037	4.0	(0,0,2)
27.64	3.2278	3.9	(1,0,-2)
27.85	3.2035	17.0	(0,2,0)
28.59	3.1219	7.1	(0,2,-2)
28.93	3.0867	1.1	(1,-2,0)
29.02	3.0768	6.4	(1,-1,2)
31.27	2.8605	2.4	(1,1,1)
32.52	2.7534	9.4	(1,0,2)
33.19	2.6989	22.2	(0,1,2)
33.30	2.6904	43.5	(1,2,-1)
33.72	2.6579	28.6	(1,-1,-2)
33.86	2.6473	2.5	(2,-1,0)
33.99	2.6377	100.0	(0,1,-3)
34.48	2.6015	93.4	(2,0,0)
34.63	2.5902	1.7	(2,0,-1)

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Energy Properties

Formation Energy/atom

0.13602

eV/atom

Energy/atom

-3.12081

eV/atom

Energy above Hull

0.2291

eV/atom

Uncorrected Energy

-3.1512

eV/atom

Volume/atom

19.51

Å³

c/a Ratio

1.4758

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0041

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

0.710

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjdri aaaefkhs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074587

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074587, 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   5.38225100
_cell_length_b   7.17952754
_cell_length_c   7.94323845
_cell_angle_alpha   113.00132486
_cell_angle_beta   94.33568443
_cell_angle_gamma   101.27700448
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   273.12782614
_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  0.59741700  0.51322300  0.73459100  1.0
  Mg  Mg1  1  0.08468600  0.96093400  0.22342500  1.0
  Mg  Mg2  1  0.03471200  0.21771800  0.65818600  1.0
  Mg  Mg3  1  0.45021500  0.38384500  0.29482400  1.0
  Mg  Mg4  1  0.43250100  0.93408900  0.59613300  1.0
  Mg  Mg5  1  0.98015600  0.46416400  0.07603600  1.0
  Mg  Mg6  1  0.87089000  0.75810000  0.46742700  1.0
  Mg  Mg7  1  0.56190600  0.96663900  0.99731800  1.0
  Si  Si8  1  0.64630800  0.10061700  0.37439300  1.0
  Si  Si9  1  0.53817300  0.67076000  0.14214600  1.0
  Si  Si10  1  0.12464800  0.63393200  0.74328700  1.0
  Si  Si11  1  0.99386600  0.39648700  0.40715300  1.0
  Si  Si12  1  0.42141700  0.27578600  0.92549900  1.0
  Si  Si13  1  0.01317600  0.97366400  0.85949200  1.0

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