Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074288 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074288

Elements

Sites

Density

2.2469

g/cm³

Volume

268.23

Å³

Cell a

5.9950

Cell b

7.2170

Cell c

7.5807

α Angle

108.92

β Angle

109.83

γ Angle

103.93

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
13.86	6.3876	4.3	(0,0,1)
14.12	6.2744	1.6	(0,1,0)
14.75	6.0056	2.2	(0,1,-1)
16.41	5.4013	7.6	(1,0,-1)
17.11	5.1827	8.1	(1,0,0)
17.37	5.1041	14.3	(1,-1,0)
21.33	4.1660	3.3	(1,-1,-1)
22.09	4.0246	6.6	(1,1,-1)
23.89	3.7243	10.2	(0,1,1)
25.04	3.5563	15.7	(0,1,-2)
25.24	3.5280	2.8	(1,0,-2)
25.47	3.4976	2.8	(0,2,-1)
26.07	3.4175	2.0	(1,1,-2)
26.27	3.3927	7.0	(1,1,0)
27.92	3.1953	1.4	(1,-2,1)
27.94	3.1938	9.6	(0,0,2)
28.45	3.1372	8.5	(0,2,0)
29.75	3.0028	4.8	(0,2,-2)
30.78	2.9049	10.7	(2,0,-1)
31.74	2.8191	2.2	(2,-1,0)
32.50	2.7549	15.0	(1,-2,-1)
33.17	2.7007	25.1	(2,0,-2)
33.53	2.6726	54.7	(1,2,-1)
33.74	2.6565	9.4	(1,2,-2)

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Energy Properties

Formation Energy/atom

0.05310

eV/atom

Energy/atom

-3.20373

eV/atom

Energy above Hull

0.1462

eV/atom

Uncorrected Energy

-3.2342

eV/atom

Volume/atom

19.16

Å³

c/a Ratio

1.2645

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

0.766

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjdgj aaadbdoh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074288

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074288, 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   5.99498300
_cell_length_b   7.21700406
_cell_length_c   7.58069142
_cell_angle_alpha   108.91592016
_cell_angle_beta   109.83336751
_cell_angle_gamma   103.93438693
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   268.23245088
_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  0.04354700  0.81772300  0.26410000  1.0
  Mg  Mg1  1  0.24961900  0.16120300  0.10089700  1.0
  Mg  Mg2  1  0.34852600  0.39663700  0.67204400  1.0
  Mg  Mg3  1  0.93145700  0.37648100  0.86722800  1.0
  Mg  Mg4  1  0.48057600  0.69077300  0.22883100  1.0
  Mg  Mg5  1  0.41287300  0.94763900  0.70789600  1.0
  Mg  Mg6  1  0.80232600  0.52280200  0.50139400  1.0
  Mg  Mg7  1  0.74509200  0.08275300  0.17992000  1.0
  Si  Si8  1  0.65853800  0.39388400  0.07938000  1.0
  Si  Si9  1  0.55975100  0.11985700  0.47001700  1.0
  Si  Si10  1  0.20559200  0.74523400  0.89538900  1.0
  Si  Si11  1  0.12031400  0.47152800  0.30547500  1.0
  Si  Si12  1  0.89371900  0.98130900  0.62106400  1.0
  Si  Si13  1  0.79810100  0.79214700  0.85628600  1.0

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