Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074597 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074597

Elements

Sites

Density

2.2308

g/cm³

Volume

270.18

Å³

Cell a

4.9304

Cell b

7.1813

Cell c

7.8477

α Angle

94.85

β Angle

96.35

γ Angle

100.28

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
11.41	7.7552	2.1	(0,0,1)
12.60	7.0258	2.1	(0,1,0)
16.09	5.5070	3.2	(0,1,-1)
20.30	4.3753	8.9	(1,-1,0)
20.44	4.3453	2.7	(1,0,-1)
22.94	3.8776	3.7	(0,0,2)
22.97	3.8722	2.4	(1,0,1)
23.85	3.7315	4.9	(1,-1,1)
24.32	3.6593	15.3	(1,1,0)
25.02	3.5591	2.1	(0,1,-2)
25.35	3.5129	2.9	(0,2,0)
26.72	3.3363	1.1	(0,2,-1)
27.43	3.2514	15.7	(0,1,2)
27.64	3.2279	4.2	(1,0,-2)
28.52	3.1298	1.7	(1,1,1)
29.00	3.0790	16.5	(0,2,1)
30.02	2.9770	1.6	(1,-1,-2)
30.64	2.9178	2.6	(1,-2,1)
30.90	2.8943	1.5	(1,-2,-1)
30.93	2.8912	4.9	(1,1,-2)
31.43	2.8462	1.2	(1,0,2)
31.59	2.8323	4.5	(1,-1,2)
32.52	2.7535	18.3	(0,2,-2)
34.35	2.6111	19.0	(1,2,0)

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Energy Properties

Formation Energy/atom

0.10499

eV/atom

Energy/atom

-3.15184

eV/atom

Energy above Hull

0.1981

eV/atom

Uncorrected Energy

-3.1823

eV/atom

Volume/atom

19.30

Å³

c/a Ratio

1.5917

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0023

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

0.731

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjdrx aaaecaoe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074597

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074597, 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   4.93037900
_cell_length_b   7.18132703
_cell_length_c   7.84765374
_cell_angle_alpha   94.84708795
_cell_angle_beta   96.34523565
_cell_angle_gamma   100.28080484
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   270.17579139
_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  0.46219800  0.15791400  0.47506300  1.0
  Mg  Mg1  1  0.80837000  0.09516000  0.80504100  1.0
  Mg  Mg2  1  0.66020700  0.77968100  0.08195700  1.0
  Mg  Mg3  1  0.08000900  0.52318900  0.93841900  1.0
  Mg  Mg4  1  0.64734800  0.69462300  0.61156200  1.0
  Mg  Mg5  1  0.04110400  0.41326000  0.56678100  1.0
  Mg  Mg6  1  0.16642800  0.71311500  0.31471500  1.0
  Mg  Mg7  1  0.98463600  0.22827600  0.19938700  1.0
  Si  Si8  1  0.46991200  0.24551000  0.03909700  1.0
  Si  Si9  1  0.92089100  0.99926700  0.45971800  1.0
  Si  Si10  1  0.18381300  0.92307100  0.99795400  1.0
  Si  Si11  1  0.52347600  0.39290700  0.78348100  1.0
  Si  Si12  1  0.20898600  0.85181000  0.68755800  1.0
  Si  Si13  1  0.59247400  0.48217700  0.28916900  1.0

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