Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074573 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074573

Elements

Sites

Density

2.1147

g/cm³

Volume

285.00

Å³

Cell a

6.8403

Cell b

6.8678

Cell c

7.2066

α Angle

107.71

β Angle

84.72

γ Angle

117.72

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
12.92	6.8533	38.9	(0,0,1)
14.65	6.0447	2.9	(1,0,0)
15.26	5.8062	1.8	(0,1,0)
16.83	5.2666	23.1	(0,1,-1)
17.74	5.0009	4.3	(1,-1,1)
20.15	4.4071	17.2	(1,0,1)
22.52	3.9488	2.1	(1,-1,-1)
22.82	3.8968	7.5	(0,1,1)
25.98	3.4295	1.2	(0,1,-2)
26.23	3.3980	14.0	(2,-1,0)
26.26	3.3931	20.9	(1,1,-1)
26.41	3.3746	21.9	(1,-2,1)
27.27	3.2704	6.8	(1,-2,0)
28.03	3.1838	11.6	(2,-1,1)
29.20	3.0588	2.7	(1,0,-2)
29.56	3.0224	1.9	(2,0,0)
29.65	3.0132	5.9	(0,2,-1)
30.60	2.9217	39.6	(2,-1,-1)
30.74	2.9088	3.2	(1,0,2)
30.80	2.9031	14.5	(0,2,0)
31.01	2.8842	1.3	(2,-2,1)
31.28	2.8593	18.0	(1,1,1)
31.38	2.8505	28.4	(2,-2,0)
31.60	2.8317	8.8	(1,-2,2)

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Energy Properties

Formation Energy/atom

0.11666

eV/atom

Energy/atom

-3.14017

eV/atom

Energy above Hull

0.2098

eV/atom

Uncorrected Energy

-3.1706

eV/atom

Volume/atom

20.36

Å³

c/a Ratio

1.0535

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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

0.723

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjdud aaaefjfz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074573

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074573, 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   6.84032600
_cell_length_b   6.86784095
_cell_length_c   7.20657300
_cell_angle_alpha   107.70815458
_cell_angle_beta   84.71504589
_cell_angle_gamma   117.72283089
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   284.99946018
_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  0.22695400  0.23675400  0.01948200  1.0
  Mg  Mg1  1  0.14418400  0.24430700  0.62333400  1.0
  Mg  Mg2  1  0.23049200  0.70844400  0.97102000  1.0
  Mg  Mg3  1  0.21322800  0.59070900  0.37962100  1.0
  Mg  Mg4  1  0.77304600  0.76324600  0.98051800  1.0
  Mg  Mg5  1  0.85581600  0.75569300  0.37666600  1.0
  Mg  Mg6  1  0.78677200  0.40929100  0.62037900  1.0
  Mg  Mg7  1  0.76950800  0.29155600  0.02898000  1.0
  Si  Si8  1  0.50288700  0.01067700  0.32321200  1.0
  Si  Si9  1  0.52057100  0.64185500  0.66302300  1.0
  Si  Si10  1  0.10471800  0.86891300  0.70639300  1.0
  Si  Si11  1  0.89528200  0.13108700  0.29360700  1.0
  Si  Si12  1  0.49711300  0.98932300  0.67678800  1.0
  Si  Si13  1  0.47942900  0.35814500  0.33697700  1.0

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