Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074264 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074264

Elements

Sites

Density

2.2091

g/cm³

Volume

272.83

Å³

Cell a

5.5912

Cell b

6.2279

Cell c

8.2696

α Angle

74.48

β Angle

79.61

γ Angle

85.90

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
11.26	7.8552	5.6	(0,0,1)
14.77	5.9990	1.3	(0,1,0)
18.08	4.9075	3.5	(1,0,1)
20.83	4.2636	16.4	(0,1,-1)
21.17	4.1959	1.2	(1,1,1)
21.22	4.1865	12.1	(1,0,-1)
22.20	4.0044	11.8	(1,-1,0)
25.57	3.4842	13.3	(1,0,2)
27.40	3.2553	1.7	(1,1,-1)
29.79	2.9995	6.1	(0,2,0)
30.10	2.9690	1.4	(1,0,-2)
31.07	2.8785	3.6	(1,-1,-2)
31.98	2.7989	2.4	(1,2,1)
32.52	2.7534	18.1	(0,2,2)
32.57	2.7489	5.3	(2,0,0)
32.66	2.7420	8.7	(2,0,1)
32.74	2.7350	2.6	(1,-1,2)
33.60	2.6670	99.6	(0,1,3)
33.68	2.6608	7.2	(1,2,0)
34.25	2.6184	17.9	(0,0,3)
34.32	2.6129	5.7	(1,2,2)
34.36	2.6101	100.0	(2,1,1)
34.41	2.6063	64.7	(1,-2,0)
34.61	2.5917	9.6	(1,1,3)

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Energy Properties

Formation Energy/atom

0.06948

eV/atom

Energy/atom

-3.18736

eV/atom

Energy above Hull

0.1626

eV/atom

Uncorrected Energy

-3.2178

eV/atom

Volume/atom

19.49

Å³

c/a Ratio

1.4790

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

0.755

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjdfe aaadawiv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074264

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074264, 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   5.59121000
_cell_length_b   6.22787781
_cell_length_c   8.26959607
_cell_angle_alpha   74.48081747
_cell_angle_beta   79.61037183
_cell_angle_gamma   85.89584340
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   272.82817172
_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  0.67163000  0.26293300  0.22055000  1.0
  Mg  Mg1  1  0.38437500  0.12604800  0.96175000  1.0
  Mg  Mg2  1  0.86242400  0.40425400  0.51087400  1.0
  Mg  Mg3  1  0.32643000  0.44252600  0.59985700  1.0
  Mg  Mg4  1  0.60785300  0.64511600  0.84241900  1.0
  Mg  Mg5  1  0.10712300  0.93863400  0.37107000  1.0
  Mg  Mg6  1  0.09618800  0.94080000  0.71617800  1.0
  Mg  Mg7  1  0.90927200  0.80786700  0.09960200  1.0
  Si  Si8  1  0.41816300  0.71094800  0.17701400  1.0
  Si  Si9  1  0.17753000  0.38326500  0.21290900  1.0
  Si  Si10  1  0.87123100  0.24305000  0.87284400  1.0
  Si  Si11  1  0.61507900  0.78634300  0.40544700  1.0
  Si  Si12  1  0.11344600  0.52200000  0.91565700  1.0
  Si  Si13  1  0.58918700  0.03634600  0.59372900  1.0

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