Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074472 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074472

Elements

Sites

Density

2.2414

g/cm³

Volume

268.89

Å³

Cell a

5.2513

Cell b

7.0939

Cell c

7.6818

α Angle

98.39

β Angle

103.02

γ Angle

100.48

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
12.06	7.3404	4.0	(0,0,1)
12.94	6.8416	11.2	(0,1,0)
15.89	5.5769	8.6	(0,1,-1)
17.78	4.9877	8.6	(1,0,0)
18.74	4.7345	13.3	(1,0,-1)
19.39	4.5790	32.3	(0,1,1)
21.90	4.0592	2.4	(1,-1,-1)
23.75	3.7460	4.0	(1,1,-1)
24.12	3.6901	3.3	(1,-1,1)
24.25	3.6702	3.2	(0,0,2)
24.31	3.6608	6.6	(1,1,0)
25.20	3.5342	1.1	(0,1,-2)
26.16	3.4071	12.4	(1,0,-2)
26.51	3.3619	1.3	(0,2,-1)
28.15	3.1696	9.7	(1,-2,0)
29.63	3.0152	1.3	(1,-1,-2)
30.32	2.9476	1.4	(1,1,1)
30.54	2.9273	26.4	(1,-2,1)
30.92	2.8921	29.4	(0,2,1)
32.10	2.7884	8.1	(0,2,-2)
32.97	2.7167	83.5	(1,-1,2)
33.61	2.6665	23.2	(1,2,-1)
33.86	2.6470	4.6	(1,0,2)
34.87	2.5729	37.4	(2,0,-1)

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Energy Properties

Formation Energy/atom

0.09624

eV/atom

Energy/atom

-3.16059

eV/atom

Energy above Hull

0.1893

eV/atom

Uncorrected Energy

-3.1910

eV/atom

Volume/atom

19.21

Å³

c/a Ratio

1.4628

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

0.737

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjdng aaadchru

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074472

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074472, 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   5.25131500
_cell_length_b   7.09394003
_cell_length_c   7.68182412
_cell_angle_alpha   98.39264661
_cell_angle_beta   103.02267891
_cell_angle_gamma   100.47716608
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   268.88938160
_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  0.01491000  0.19098700  0.83752700  1.0
  Mg  Mg1  1  0.57089000  0.11829900  0.04310300  1.0
  Mg  Mg2  1  0.78767100  0.36148600  0.45867100  1.0
  Mg  Mg3  1  0.32908500  0.63450700  0.48940900  1.0
  Mg  Mg4  1  0.51882800  0.57875400  0.15394200  1.0
  Mg  Mg5  1  0.36801900  0.07715500  0.60048600  1.0
  Mg  Mg6  1  0.04436900  0.88107100  0.18794500  1.0
  Mg  Mg7  1  0.14726400  0.65415600  0.83352600  1.0
  Si  Si8  1  0.69140000  0.80817800  0.81912200  1.0
  Si  Si9  1  0.58860800  0.43145000  0.81660300  1.0
  Si  Si10  1  0.22077900  0.27300900  0.25637200  1.0
  Si  Si11  1  0.89574100  0.80968300  0.55286800  1.0
  Si  Si12  1  0.96503300  0.48115200  0.10445700  1.0
  Si  Si13  1  0.60755400  0.95020300  0.34609000  1.0

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