Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074408 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074408

Elements

Sites

Density

2.1071

g/cm³

Volume

286.03

Å³

Cell a

4.7480

Cell b

7.5343

Cell c

8.0076

α Angle

89.00

β Angle

88.00

γ Angle

87.81

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
11.06	8.0017	6.5	(0,0,1)
11.76	7.5278	8.2	(0,1,0)
16.03	5.5277	25.5	(0,1,1)
21.77	4.0820	31.3	(1,1,0)
22.12	4.0193	3.3	(1,0,-1)
22.22	4.0008	6.8	(0,0,2)
22.53	3.9458	50.6	(1,-1,0)
23.64	3.7639	1.4	(0,2,0)
24.09	3.6939	8.3	(1,1,1)
24.86	3.5811	10.4	(1,1,-1)
24.96	3.5674	15.5	(1,-1,1)
25.04	3.5568	1.8	(0,1,2)
26.00	3.4274	66.1	(0,2,1)
26.33	3.3848	12.2	(0,2,-1)
28.70	3.1109	16.4	(1,0,2)
29.71	3.0074	8.8	(1,0,-2)
29.74	3.0036	2.7	(1,2,0)
30.69	2.9137	21.1	(1,1,2)
30.88	2.8955	47.8	(1,-2,0)
31.45	2.8446	5.6	(1,2,1)
31.52	2.8379	2.5	(1,-1,2)
31.92	2.8041	15.3	(1,1,-2)
32.18	2.7816	42.8	(1,-1,-2)
32.19	2.7805	9.5	(1,2,-1)

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Energy Properties

Formation Energy/atom

0.07222

eV/atom

Energy/atom

-3.18462

eV/atom

Energy above Hull

0.1653

eV/atom

Uncorrected Energy

-3.2150

eV/atom

Volume/atom

20.43

Å³

c/a Ratio

1.6865

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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

0.753

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjdlg aaaecjxp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074408

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074408, 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   4.74802200
_cell_length_b   7.53427406
_cell_length_c   8.00762860
_cell_angle_alpha   88.99618472
_cell_angle_beta   87.99719496
_cell_angle_gamma   87.81019224
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   286.03446977
_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  0.52559700  0.81838600  0.57523500  1.0
  Mg  Mg1  1  0.67996300  0.93370500  0.19808100  1.0
  Mg  Mg2  1  0.57413900  0.28306200  0.96182000  1.0
  Mg  Mg3  1  0.05608500  0.50933100  0.05763900  1.0
  Mg  Mg4  1  0.69818500  0.29111500  0.38123500  1.0
  Mg  Mg5  1  0.10008900  0.57687100  0.44076500  1.0
  Mg  Mg6  1  0.12204900  0.25204400  0.68468000  1.0
  Mg  Mg7  1  0.00818600  0.85742400  0.83316200  1.0
  Si  Si8  1  0.51046900  0.67793100  0.89920500  1.0
  Si  Si9  1  0.01776000  0.94391100  0.50240600  1.0
  Si  Si10  1  0.07213900  0.13884300  0.03006700  1.0
  Si  Si11  1  0.55886600  0.59383200  0.20136100  1.0
  Si  Si12  1  0.21936000  0.15877600  0.31476000  1.0
  Si  Si13  1  0.60696200  0.46480600  0.66968400  1.0

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