Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074349 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074349

Elements

Sites

Density

2.1423

g/cm³

Volume

281.33

Å³

Cell a

5.4691

Cell b

6.9849

Cell c

7.9878

α Angle

102.55

β Angle

108.98

γ Angle

88.48

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
12.01	7.3672	1.5	(0,0,1)
13.00	6.8101	54.0	(0,1,0)
15.65	5.6628	46.6	(0,1,-1)
17.16	5.1659	15.1	(1,0,0)
17.44	5.0837	19.0	(1,0,-1)
19.61	4.5273	7.7	(0,1,1)
20.67	4.2964	3.7	(1,1,-1)
21.08	4.2140	4.4	(1,-1,0)
22.09	4.0241	1.3	(1,1,0)
22.91	3.8826	2.0	(1,-1,-1)
24.06	3.6987	16.5	(1,0,1)
24.16	3.6836	5.8	(0,0,2)
24.67	3.6093	20.4	(1,0,-2)
24.81	3.5885	6.0	(0,1,-2)
25.69	3.4682	5.7	(1,-1,1)
26.17	3.4050	10.3	(0,2,0)
26.30	3.3890	5.5	(0,2,-1)
30.01	2.9777	51.3	(1,2,-1)
30.02	2.9766	21.4	(0,1,2)
30.07	2.9721	18.7	(1,-1,-2)
30.75	2.9077	27.2	(1,-2,0)
31.28	2.8597	17.2	(0,2,1)
31.60	2.8314	29.8	(0,2,-2)
32.69	2.7395	100.0	(1,2,-2)

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Energy Properties

Formation Energy/atom

0.12113

eV/atom

Energy/atom

-3.13570

eV/atom

Energy above Hull

0.2142

eV/atom

Uncorrected Energy

-3.1661

eV/atom

Volume/atom

20.10

Å³

c/a Ratio

1.4605

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

0.720

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjdis aaaecowv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074349

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074349, 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   5.46907700
_cell_length_b   6.98488345
_cell_length_c   7.98776337
_cell_angle_alpha   102.55368291
_cell_angle_beta   108.97634486
_cell_angle_gamma   88.48072432
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   281.33486317
_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  0.16274700  0.55527300  0.09866300  1.0
  Mg  Mg1  1  0.71153000  0.56068100  0.38740800  1.0
  Mg  Mg2  1  0.57589900  0.27342200  0.00310500  1.0
  Mg  Mg3  1  0.13739900  0.25330400  0.32265900  1.0
  Mg  Mg4  1  0.64997600  0.94887100  0.64454600  1.0
  Mg  Mg5  1  0.24756000  0.73191100  0.74626000  1.0
  Mg  Mg6  1  0.06668800  0.27936700  0.68860200  1.0
  Mg  Mg7  1  0.78699900  0.86311300  0.06753700  1.0
  Si  Si8  1  0.33963700  0.93641900  0.12669200  1.0
  Si  Si9  1  0.78236700  0.61296900  0.76768600  1.0
  Si  Si10  1  0.51406400  0.32394600  0.63398700  1.0
  Si  Si11  1  0.68591100  0.13479500  0.37110400  1.0
  Si  Si12  1  0.04380100  0.14251800  0.96465900  1.0
  Si  Si13  1  0.04546300  0.88346900  0.42708300  1.0

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