Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074292 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074292

Elements

Sites

Density

2.1195

g/cm³

Volume

284.36

Å³

Cell a

6.7839

Cell b

6.8250

Cell c

7.4264

α Angle

64.49

β Angle

66.66

γ Angle

77.08

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
14.05	6.3012	14.1	(0,0,1)
14.25	6.2162	1.5	(1,0,0)
14.41	6.1470	44.7	(0,1,0)
15.83	5.5977	8.5	(0,1,1)
16.26	5.4504	23.5	(1,0,1)
17.07	5.1959	3.3	(1,1,1)
19.65	4.5178	23.2	(1,1,0)
23.28	3.8217	36.3	(1,0,-1)
23.77	3.7428	14.7	(0,1,-1)
24.45	3.6403	15.8	(1,1,2)
24.96	3.5681	22.5	(1,-1,-1)
25.70	3.4666	10.8	(1,-1,1)
26.40	3.3761	28.3	(0,1,2)
26.98	3.3046	8.1	(0,2,1)
27.02	3.3002	29.1	(1,0,2)
27.25	3.2730	12.9	(1,2,1)
27.33	3.2634	5.4	(2,0,1)
27.33	3.2629	10.7	(2,1,1)
28.33	3.1506	5.3	(0,0,2)
28.72	3.1081	1.1	(2,0,0)
29.81	2.9972	70.9	(1,1,-1)
29.91	2.9876	1.1	(1,2,2)
30.30	2.9496	40.7	(2,1,2)
31.41	2.8481	59.5	(2,1,0)

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Energy Properties

Formation Energy/atom

0.06000

eV/atom

Energy/atom

-3.19684

eV/atom

Energy above Hull

0.1531

eV/atom

Uncorrected Energy

-3.2273

eV/atom

Volume/atom

20.31

Å³

c/a Ratio

1.0947

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

0.761

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjdgu aaaefruf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074292

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074292, 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   6.78386500
_cell_length_b   6.82498882
_cell_length_c   7.42641623
_cell_angle_alpha   64.49091129
_cell_angle_beta   66.66495428
_cell_angle_gamma   77.07744789
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   284.35538043
_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  0.81992400  0.68418800  0.45478100  1.0
  Mg  Mg1  1  0.64788900  0.80335500  0.00171300  1.0
  Mg  Mg2  1  0.21224300  0.45666100  0.17939900  1.0
  Mg  Mg3  1  0.48705400  0.10869100  0.46035500  1.0
  Mg  Mg4  1  0.14956100  0.75889400  0.62897600  1.0
  Mg  Mg5  1  0.46813700  0.33082600  0.74159700  1.0
  Mg  Mg6  1  0.74229300  0.35003900  0.96475800  1.0
  Mg  Mg7  1  0.14256600  0.97244500  0.95449900  1.0
  Si  Si8  1  0.88374100  0.12855500  0.67957100  1.0
  Si  Si9  1  0.76747000  0.42942300  0.28201300  1.0
  Si  Si10  1  0.36212100  0.05704400  0.17839200  1.0
  Si  Si11  1  0.46221700  0.71032000  0.78561000  1.0
  Si  Si12  1  0.13190000  0.37433200  0.60675600  1.0
  Si  Si13  1  0.97292400  0.08535700  0.33148000  1.0

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