Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074375 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074375

Elements

Sites

Density

2.1010

g/cm³

Volume

286.87

Å³

Cell a

6.1081

Cell b

6.3196

Cell c

8.3626

α Angle

72.01

β Angle

71.25

γ Angle

75.78

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
11.54	7.6664	2.9	(0,0,1)
14.94	5.9308	5.1	(0,1,0)
15.53	5.7070	3.3	(1,0,0)
21.11	4.2085	15.2	(0,1,-1)
23.20	3.8332	4.5	(0,0,2)
23.32	3.8144	58.4	(1,-1,0)
23.74	3.7476	1.2	(1,1,2)
24.28	3.6661	22.8	(1,0,2)
24.29	3.6648	23.0	(0,1,2)
26.27	3.3921	6.2	(1,-1,-1)
26.71	3.3382	2.3	(1,1,-1)
29.36	3.0425	19.2	(1,2,1)
29.45	3.0331	8.8	(0,2,1)
30.13	2.9659	14.7	(2,1,1)
30.14	2.9654	32.2	(0,2,0)
30.37	2.9428	37.8	(2,0,1)
30.78	2.9047	41.4	(0,1,-2)
31.35	2.8535	25.8	(2,0,0)
31.39	2.8500	53.7	(1,0,-2)
31.62	2.8300	35.2	(1,2,2)
32.19	2.7804	29.2	(2,1,2)
32.54	2.7520	18.3	(2,1,0)
32.67	2.7412	1.8	(1,1,3)
32.84	2.7271	14.7	(1,-1,2)

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Energy Properties

Formation Energy/atom

0.03405

eV/atom

Energy/atom

-3.22278

eV/atom

Energy above Hull

0.1271

eV/atom

Uncorrected Energy

-3.2532

eV/atom

Volume/atom

20.49

Å³

c/a Ratio

1.3691

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0036

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

0.778

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjdjs aaaegiml

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074375

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074375, 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   6.10811300
_cell_length_b   6.31961963
_cell_length_c   8.36263057
_cell_angle_alpha   72.01126409
_cell_angle_beta   71.24784022
_cell_angle_gamma   75.78260792
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   286.86582084
_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  0.88175200  0.40512200  0.20063800  1.0
  Mg  Mg1  1  0.27703600  0.01192700  0.95195200  1.0
  Mg  Mg2  1  0.29862800  0.05349300  0.38584300  1.0
  Mg  Mg3  1  0.70137200  0.94650700  0.61415700  1.0
  Mg  Mg4  1  0.11824800  0.59487800  0.79936200  1.0
  Mg  Mg5  1  0.31746000  0.60090900  0.29811900  1.0
  Mg  Mg6  1  0.68254000  0.39909100  0.70188100  1.0
  Mg  Mg7  1  0.72296400  0.98807300  0.04804800  1.0
  Si  Si8  1  0.96621300  0.95302400  0.27424700  1.0
  Si  Si9  1  0.36677200  0.36322700  0.05503700  1.0
  Si  Si10  1  0.03378700  0.04697600  0.72575300  1.0
  Si  Si11  1  0.67615900  0.70908600  0.39608400  1.0
  Si  Si12  1  0.63322800  0.63677300  0.94496300  1.0
  Si  Si13  1  0.32384100  0.29091400  0.60391600  1.0

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