Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074320 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074320

Elements

Sites

Density

2.1704

g/cm³

Volume

277.70

Å³

Cell a

6.2571

Cell b

7.2253

Cell c

7.2415

α Angle

112.63

β Angle

110.78

γ Angle

91.28

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
13.51	6.5553	3.2	(0,1,0)
14.42	6.1440	2.7	(0,0,1)
15.06	5.8820	8.3	(0,1,-1)
15.41	5.7500	2.5	(1,0,0)
16.45	5.3884	4.7	(1,0,-1)
18.56	4.7807	7.8	(1,-1,0)
19.16	4.6316	9.1	(1,1,-1)
22.36	3.9753	13.9	(1,1,0)
23.33	3.8122	1.1	(1,-1,-1)
23.64	3.7630	12.0	(0,1,1)
24.84	3.5839	18.1	(0,2,-1)
25.65	3.4724	2.1	(1,1,-2)
26.37	3.3803	1.0	(0,1,-2)
26.99	3.3038	7.0	(1,0,-2)
27.21	3.2777	1.4	(0,2,0)
28.63	3.1176	5.3	(2,0,-1)
28.76	3.1038	10.3	(1,-2,0)
28.98	3.0812	2.9	(1,2,-1)
29.75	3.0032	4.3	(1,-2,1)
30.39	2.9410	14.2	(0,2,-2)
31.11	2.8750	7.4	(2,0,0)
31.60	2.8315	7.8	(2,-1,0)
31.61	2.8305	6.6	(2,1,-1)
31.96	2.8007	100.0	(2,-1,-1)

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Energy Properties

Formation Energy/atom

0.06832

eV/atom

Energy/atom

-3.18851

eV/atom

Energy above Hull

0.1614

eV/atom

Uncorrected Energy

-3.2189

eV/atom

Volume/atom

19.84

Å³

c/a Ratio

1.1573

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

0.756

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjdhq aaaeflpu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074320

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074320, 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   6.25704800
_cell_length_b   7.22527019
_cell_length_c   7.24153072
_cell_angle_alpha   112.62617897
_cell_angle_beta   110.78480011
_cell_angle_gamma   91.27510873
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   277.69519132
_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  0.49340800  0.38218600  0.61033200  1.0
  Mg  Mg1  1  0.44309300  0.83502700  0.89099400  1.0
  Mg  Mg2  1  0.80197300  0.59333300  0.11141000  1.0
  Mg  Mg3  1  0.16904400  0.45096100  0.84997000  1.0
  Mg  Mg4  1  0.15619800  0.96267000  0.52367000  1.0
  Mg  Mg5  1  0.74229400  0.25988500  0.31654900  1.0
  Mg  Mg6  1  0.83389200  0.74690100  0.67974100  1.0
  Mg  Mg7  1  0.06639200  0.19593900  0.06713600  1.0
  Si  Si8  1  0.56484600  0.19199500  0.87413900  1.0
  Si  Si9  1  0.78568300  0.11178400  0.63441900  1.0
  Si  Si10  1  0.12930800  0.85765500  0.11603700  1.0
  Si  Si11  1  0.40874400  0.51984100  0.30180000  1.0
  Si  Si12  1  0.52817600  0.83499000  0.29101100  1.0
  Si  Si13  1  0.12705200  0.55675200  0.48283100  1.0

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