Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074350 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074350

Elements

Sites

Density

2.2386

g/cm³

Volume

269.23

Å³

Cell a

5.4817

Cell b

7.5186

Cell c

7.7709

α Angle

104.45

β Angle

110.26

γ Angle

104.96

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
13.09	6.7614	29.8	(0,0,1)
13.14	6.7373	14.1	(0,1,0)
14.69	6.0312	8.3	(0,1,-1)
17.46	5.0800	6.6	(1,0,-1)
18.30	4.8484	21.8	(1,-1,0)
18.65	4.7585	3.5	(1,0,0)
20.55	4.3217	7.5	(1,-1,-1)
21.83	4.0717	9.9	(0,1,1)
23.20	3.8342	4.5	(1,1,-1)
24.42	3.6445	5.7	(1,-1,1)
26.36	3.3807	11.1	(0,0,2)
26.46	3.3686	8.2	(0,2,0)
26.72	3.3362	6.9	(1,1,0)
26.74	3.3344	2.7	(1,1,-2)
27.24	3.2735	5.3	(1,0,1)
28.41	3.1417	6.0	(1,-2,1)
29.62	3.0156	9.0	(0,2,-2)
29.96	2.9828	12.6	(1,-2,-1)
32.92	2.7208	2.2	(2,-1,-1)
33.70	2.6598	17.0	(1,2,-1)
33.82	2.6504	6.0	(0,1,2)
33.88	2.6461	76.2	(0,2,1)
34.01	2.6357	49.6	(2,0,-1)
34.37	2.6094	13.5	(1,2,-2)

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Energy Properties

Formation Energy/atom

0.12735

eV/atom

Energy/atom

-3.12948

eV/atom

Energy above Hull

0.2204

eV/atom

Uncorrected Energy

-3.1599

eV/atom

Volume/atom

19.23

Å³

c/a Ratio

1.4176

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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

0.716

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjdim aaaefqul

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074350

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074350, 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   5.48171800
_cell_length_b   7.51860536
_cell_length_c   7.77085835
_cell_angle_alpha   104.44555208
_cell_angle_beta   110.26157172
_cell_angle_gamma   104.95518322
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   269.23236107
_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  0.29227200  0.75866900  0.31662800  1.0
  Mg  Mg1  1  0.03730800  0.96334500  0.03173200  1.0
  Mg  Mg2  1  0.47931000  0.59610500  0.67620600  1.0
  Mg  Mg3  1  0.94656000  0.38830800  0.88447200  1.0
  Mg  Mg4  1  0.57343300  0.49568800  0.05318200  1.0
  Mg  Mg5  1  0.38068200  0.02625600  0.75242300  1.0
  Mg  Mg6  1  0.89813200  0.59765100  0.52901400  1.0
  Mg  Mg7  1  0.72217300  0.19673300  0.20168300  1.0
  Si  Si8  1  0.05181000  0.23412100  0.56778800  1.0
  Si  Si9  1  0.49016100  0.22269700  0.49474700  1.0
  Si  Si10  1  0.42427300  0.79653700  0.00169800  1.0
  Si  Si11  1  0.29244100  0.37496100  0.25849900  1.0
  Si  Si12  1  0.80577200  0.95877500  0.65348200  1.0
  Si  Si13  1  0.85557400  0.89008200  0.32829500  1.0

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