Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074283 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074283

Elements

Sites

Density

2.2123

g/cm³

Volume

272.43

Å³

Cell a

5.4876

Cell b

6.9367

Cell c

8.2264

α Angle

108.02

β Angle

103.94

γ Angle

103.51

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
12.02	7.3606	18.1	(0,0,1)
14.24	6.2181	3.1	(0,1,0)
14.66	6.0421	9.1	(0,1,-1)
17.67	5.0204	8.8	(1,0,0)
17.69	5.0124	2.8	(1,0,-1)
18.64	4.7592	13.3	(1,-1,0)
21.99	4.0420	2.9	(1,-1,-1)
22.00	4.0406	31.0	(0,1,1)
22.49	3.9526	4.6	(1,-1,1)
22.82	3.8974	3.2	(0,1,-2)
23.56	3.7762	17.4	(1,1,-1)
24.18	3.6803	11.8	(0,0,2)
24.62	3.6164	11.9	(1,0,1)
24.68	3.6074	20.0	(1,0,-2)
26.28	3.3917	4.7	(1,1,0)
26.45	3.3700	1.7	(0,2,-1)
26.78	3.3289	2.5	(1,1,-2)
28.27	3.1567	6.5	(1,-2,0)
28.69	3.1116	5.8	(1,-2,1)
28.71	3.1090	2.4	(0,2,0)
29.57	3.0210	1.4	(0,2,-2)
30.33	2.9466	4.5	(1,-1,-2)
31.08	2.8774	69.0	(1,-1,2)
32.73	2.7364	19.7	(0,1,2)

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Energy Properties

Formation Energy/atom

0.09042

eV/atom

Energy/atom

-3.16641

eV/atom

Energy above Hull

0.1835

eV/atom

Uncorrected Energy

-3.1968

eV/atom

Volume/atom

19.46

Å³

c/a Ratio

1.4991

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

0.741

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjdgi aaadbzam

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074283

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074283, 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   5.48757600
_cell_length_b   6.93672235
_cell_length_c   8.22634691
_cell_angle_alpha   108.01834886
_cell_angle_beta   103.93902669
_cell_angle_gamma   103.50987357
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   272.43452840
_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  0.09856400  0.22933000  0.73573700  1.0
  Mg  Mg1  1  0.46368000  0.06499600  0.06487700  1.0
  Mg  Mg2  1  0.98321900  0.43589900  0.42246900  1.0
  Mg  Mg3  1  0.57677200  0.41780800  0.61235800  1.0
  Mg  Mg4  1  0.58262300  0.60627800  0.12283200  1.0
  Mg  Mg5  1  0.39669600  0.90426600  0.60319000  1.0
  Mg  Mg6  1  0.09889500  0.00109100  0.29734900  1.0
  Mg  Mg7  1  0.85530800  0.88606900  0.87844100  1.0
  Si  Si8  1  0.28862500  0.65163500  0.79723100  1.0
  Si  Si9  1  0.71904900  0.27536600  0.90421700  1.0
  Si  Si10  1  0.14240300  0.31257800  0.13559800  1.0
  Si  Si11  1  0.84129400  0.80608700  0.51574200  1.0
  Si  Si12  1  0.06472400  0.61830200  0.02427300  1.0
  Si  Si13  1  0.63837800  0.04043400  0.38573400  1.0

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