Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074455 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074455

Elements

Sites

Density

2.0633

g/cm³

Volume

292.11

Å³

Cell a

4.8495

Cell b

7.5029

Cell c

8.3121

α Angle

96.06

β Angle

99.04

γ Angle

99.27

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
10.88	8.1345	9.4	(0,0,1)
12.06	7.3379	11.3	(0,1,0)
15.14	5.8533	5.2	(0,1,-1)
17.33	5.1176	6.8	(0,1,1)
18.84	4.7102	7.2	(1,0,0)
20.04	4.4315	4.7	(1,0,-1)
20.48	4.3365	5.3	(1,-1,0)
21.85	4.0672	23.0	(0,0,2)
22.41	3.9677	15.7	(1,-1,-1)
23.44	3.7945	51.5	(1,0,1)
23.54	3.7789	39.9	(0,1,-2)
24.05	3.6997	2.8	(1,-1,1)
24.26	3.6689	5.5	(0,2,0)
24.45	3.6402	31.5	(1,1,-1)
25.25	3.5266	27.0	(0,2,-1)
26.29	3.3904	46.5	(1,0,-2)
26.44	3.3707	21.4	(0,1,2)
27.99	3.1879	12.3	(0,2,1)
27.99	3.1875	21.4	(1,-2,0)
28.65	3.1160	1.8	(1,1,1)
28.80	3.0995	3.1	(1,-1,-2)
29.22	3.0565	8.6	(1,1,-2)
30.08	2.9714	27.2	(1,-2,-1)
30.15	2.9643	32.7	(1,-2,1)

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Energy Properties

Formation Energy/atom

0.10258

eV/atom

Energy/atom

-3.15426

eV/atom

Energy above Hull

0.1957

eV/atom

Uncorrected Energy

-3.1847

eV/atom

Volume/atom

20.86

Å³

c/a Ratio

1.7140

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

0.733

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjdml aaadzcyk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074455

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074455, 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   4.84952100
_cell_length_b   7.50287140
_cell_length_c   8.31208307
_cell_angle_alpha   96.05575959
_cell_angle_beta   99.04477813
_cell_angle_gamma   99.27153464
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   292.10791145
_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  0.66934600  0.47389600  0.85150800  1.0
  Mg  Mg1  1  0.77544000  0.03130100  0.98268100  1.0
  Mg  Mg2  1  0.79235600  0.02429400  0.60071400  1.0
  Mg  Mg3  1  0.21902600  0.02251400  0.37311800  1.0
  Mg  Mg4  1  0.56896300  0.74293400  0.24171400  1.0
  Mg  Mg5  1  0.08225400  0.41714800  0.55038200  1.0
  Mg  Mg6  1  0.04364100  0.42090200  0.16474400  1.0
  Mg  Mg7  1  0.19479500  0.74286900  0.80275600  1.0
  Si  Si8  1  0.34827900  0.08023800  0.73072200  1.0
  Si  Si9  1  0.13705500  0.30991000  0.85622500  1.0
  Si  Si10  1  0.73304400  0.15618900  0.30107800  1.0
  Si  Si11  1  0.63882500  0.65456000  0.58484700  1.0
  Si  Si12  1  0.02170000  0.75813200  0.09654900  1.0
  Si  Si13  1  0.52524700  0.41510200  0.36307100  1.0

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