Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074386 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074386

Elements

Sites

Density

2.2189

g/cm³

Volume

271.62

Å³

Cell a

6.7062

Cell b

7.0757

Cell c

7.1050

α Angle

60.82

β Angle

74.56

γ Angle

68.10

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
14.31	6.1882	5.1	(1,0,0)
14.98	5.9141	13.5	(0,1,0)
15.62	5.6734	2.8	(0,1,1)
17.49	5.0696	2.9	(1,1,0)
19.23	4.6162	3.5	(1,0,1)
21.37	4.1580	14.0	(1,0,-1)
23.62	3.7663	2.3	(1,-1,0)
24.97	3.5656	12.3	(0,1,-1)
25.52	3.4898	12.3	(1,2,1)
26.05	3.4201	4.9	(1,1,2)
26.15	3.4082	1.8	(0,1,2)
27.20	3.2783	5.3	(0,2,1)
27.41	3.2542	9.0	(1,1,-1)
28.86	3.0941	10.0	(2,0,0)
28.94	3.0848	1.1	(0,0,2)
29.34	3.0446	5.5	(1,2,2)
30.22	2.9571	5.0	(0,2,0)
30.32	2.9475	23.3	(1,-1,1)
30.95	2.8890	1.4	(2,0,1)
31.02	2.8833	1.2	(1,0,2)
31.43	2.8466	39.0	(2,2,1)
31.54	2.8367	1.2	(0,2,2)
33.17	2.7005	100.0	(2,1,2)
33.40	2.6831	50.3	(1,-1,-2)

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Energy Properties

Formation Energy/atom

0.11252

eV/atom

Energy/atom

-3.14432

eV/atom

Energy above Hull

0.2056

eV/atom

Uncorrected Energy

-3.1747

eV/atom

Volume/atom

19.40

Å³

c/a Ratio

1.0595

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

0.726

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjdkp aaadasjn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074386

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074386, 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   6.70616900
_cell_length_b   7.07572777
_cell_length_c   7.10504266
_cell_angle_alpha   60.82069474
_cell_angle_beta   74.55796071
_cell_angle_gamma   68.09592439
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   271.62215817
_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  0.10702400  0.32976700  0.27317200  1.0
  Mg  Mg1  1  0.78492700  0.02742100  0.61376000  1.0
  Mg  Mg2  1  0.45181400  0.86468900  0.55003400  1.0
  Mg  Mg3  1  0.80544700  0.41140900  0.67512400  1.0
  Mg  Mg4  1  0.47498700  0.51057100  0.33584500  1.0
  Mg  Mg5  1  0.46120900  0.03789100  0.01755600  1.0
  Mg  Mg6  1  0.77103800  0.18683900  0.15133100  1.0
  Mg  Mg7  1  0.11432400  0.86049300  0.95317200  1.0
  Si  Si8  1  0.42123400  0.48672400  0.93138000  1.0
  Si  Si9  1  0.13541600  0.55383200  0.73613500  1.0
  Si  Si10  1  0.80920000  0.74544500  0.27694700  1.0
  Si  Si11  1  0.24615000  0.22197200  0.65531200  1.0
  Si  Si12  1  0.78874700  0.64077500  0.97343900  1.0
  Si  Si13  1  0.12836200  0.87226000  0.35688600  1.0

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