Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074562 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074562

Elements

Sites

Density

2.1655

g/cm³

Volume

278.31

Å³

Cell a

7.5817

Cell b

6.6311

Cell c

6.4242

α Angle

101.86

β Angle

80.22

γ Angle

66.53

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
13.26	6.6757	1.5	(1,0,0)
14.68	6.0349	3.6	(0,0,1)
15.28	5.7984	9.7	(0,1,0)
17.72	5.0043	10.2	(0,1,-1)
20.46	4.3402	2.1	(1,1,-1)
21.73	4.0898	14.6	(1,1,1)
22.46	3.9586	8.3	(1,0,-1)
23.82	3.7358	21.9	(1,-1,1)
24.06	3.6988	1.0	(2,1,0)
24.29	3.6645	9.6	(0,1,1)
24.44	3.6422	8.9	(1,-1,0)
26.65	3.3450	3.3	(2,0,1)
26.74	3.3337	23.1	(2,1,1)
27.49	3.2444	1.2	(1,2,0)
28.48	3.1335	16.3	(1,2,-1)
28.85	3.0945	5.0	(1,0,2)
28.94	3.0855	5.8	(0,1,-2)
29.60	3.0175	3.2	(0,0,2)
29.78	2.9999	9.6	(2,1,-1)
29.89	2.9895	9.8	(0,2,-1)
30.43	2.9372	13.7	(2,2,0)
30.84	2.8992	9.7	(0,2,0)
31.35	2.8532	30.9	(1,-1,2)
32.55	2.7513	11.3	(1,1,-2)

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Energy Properties

Formation Energy/atom

0.05188

eV/atom

Energy/atom

-3.20495

eV/atom

Energy above Hull

0.1450

eV/atom

Uncorrected Energy

-3.2354

eV/atom

Volume/atom

19.88

Å³

c/a Ratio

0.8473

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

0.766

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjdqt aaaefiiv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074562

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074562, 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   7.58168880
_cell_length_b   6.63108963
_cell_length_c   6.42415266
_cell_angle_alpha   101.85669673
_cell_angle_beta   80.21841979
_cell_angle_gamma   66.53459504
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   278.31267859
_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  0.54464100  0.83093800  0.51460800  1.0
  Mg  Mg1  1  0.85850800  0.15579700  0.07711200  1.0
  Mg  Mg2  1  0.98930800  0.59811800  0.19623300  1.0
  Mg  Mg3  1  0.48411500  0.32459100  0.48687700  1.0
  Mg  Mg4  1  0.52414500  0.58696700  0.95043100  1.0
  Mg  Mg5  1  0.89608300  0.04472000  0.57472000  1.0
  Mg  Mg6  1  0.98217500  0.61118900  0.71951800  1.0
  Mg  Mg7  1  0.23233300  0.10045100  0.25778600  1.0
  Si  Si8  1  0.56789700  0.14077000  0.88447200  1.0
  Si  Si9  1  0.24033100  0.23458700  0.83040500  1.0
  Si  Si10  1  0.25000100  0.69089600  0.38445100  1.0
  Si  Si11  1  0.81691600  0.41522100  0.46568000  1.0
  Si  Si12  1  0.65077700  0.90057400  0.12185300  1.0
  Si  Si13  1  0.21276100  0.86520400  0.78581400  1.0

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