Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074466 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074466

Elements

Sites

Density

2.1147

g/cm³

Volume

285.01

Å³

Cell a

8.0530

Cell b

7.0837

Cell c

6.3128

α Angle

82.27

β Angle

114.83

γ Angle

68.25

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
13.77	6.4320	32.1	(1,0,0)
14.34	6.1775	7.7	(0,1,0)
14.41	6.1459	26.3	(1,1,0)
15.15	5.8494	35.8	(1,0,-1)
16.48	5.3793	5.0	(0,0,1)
17.75	4.9968	3.6	(0,1,1)
20.30	4.3751	21.8	(1,1,-1)
21.52	4.1302	22.5	(1,-1,-1)
23.51	3.7844	39.0	(1,1,1)
23.77	3.7437	20.4	(2,1,-1)
23.92	3.7206	14.4	(2,0,-1)
24.26	3.6692	3.1	(1,-1,0)
24.39	3.6493	1.1	(2,1,0)
25.38	3.5096	26.1	(1,2,0)
25.42	3.5034	8.3	(0,1,-1)
26.48	3.3665	1.1	(1,0,1)
27.74	3.2160	7.0	(2,0,0)
27.92	3.1952	34.5	(0,2,1)
28.71	3.1099	19.2	(1,0,-2)
28.77	3.1035	10.0	(1,2,1)
28.91	3.0887	7.8	(0,2,0)
29.06	3.0729	7.2	(2,2,0)
29.91	2.9870	65.8	(1,-1,-2)
30.57	2.9247	23.4	(2,0,-2)

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Energy Properties

Formation Energy/atom

0.06724

eV/atom

Energy/atom

-3.18959

eV/atom

Energy above Hull

0.1603

eV/atom

Uncorrected Energy

-3.2200

eV/atom

Volume/atom

20.36

Å³

c/a Ratio

0.7839

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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)

aaacjdmw aaaefvaf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074466

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074466, 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   8.05295853
_cell_length_b   7.08365387
_cell_length_c   6.31275032
_cell_angle_alpha   82.27145605
_cell_angle_beta   114.82972473
_cell_angle_gamma   68.24969447
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   285.01069566
_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  0.45883200  0.38248800  0.67584800  1.0
  Mg  Mg1  1  0.15404400  0.15475600  0.23751900  1.0
  Mg  Mg2  1  0.78630500  0.58243400  0.75559700  1.0
  Mg  Mg3  1  0.45806100  0.90707900  0.88701800  1.0
  Mg  Mg4  1  0.54099300  0.19081800  0.27394500  1.0
  Mg  Mg5  1  0.17364700  0.68278900  0.94771400  1.0
  Mg  Mg6  1  0.94361200  0.60252300  0.37992700  1.0
  Mg  Mg7  1  0.94866900  0.15200700  0.61565300  1.0
  Si  Si8  1  0.19836600  0.80597100  0.50972800  1.0
  Si  Si9  1  0.73867000  0.40353600  0.10898300  1.0
  Si  Si10  1  0.84520300  0.02027900  0.17084100  1.0
  Si  Si11  1  0.19394200  0.30876300  0.85670200  1.0
  Si  Si12  1  0.55506700  0.58933200  0.30111000  1.0
  Si  Si13  1  0.75465000  0.96707600  0.77948300  1.0

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