Mg3Si4

Traditional Materials TRA

MP-ID: mp-1074932 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1074932

Elements

Sites

Density

2.4197

g/cm³

Volume

254.26

Å³

Cell a

5.2262

Cell b

6.7981

Cell c

8.0657

α Angle

105.04

β Angle

108.45

γ Angle

98.37

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
12.24	7.2338	3.6	(0,0,1)
13.93	6.3589	1.5	(0,1,0)
15.26	5.8046	14.3	(0,1,-1)
17.99	4.9310	4.0	(1,0,-1)
18.48	4.8018	1.8	(1,0,0)
20.21	4.3931	9.9	(1,-1,0)
21.40	4.1522	6.9	(0,1,1)
23.19	3.8353	24.9	(1,1,-1)
24.02	3.7050	9.2	(0,1,-2)
24.61	3.6169	1.3	(0,0,2)
24.72	3.6013	8.3	(1,0,-2)
24.89	3.5779	8.9	(1,-1,1)
25.80	3.4538	23.0	(1,0,1)
25.88	3.4424	11.1	(1,1,0)
26.70	3.3387	2.0	(0,2,-1)
28.06	3.1795	17.2	(0,2,0)
29.59	3.0189	2.5	(1,-2,0)
30.16	2.9634	3.5	(1,-1,-2)
30.81	2.9023	4.5	(0,2,-2)
31.22	2.8646	5.3	(1,-2,1)
32.21	2.7789	1.2	(0,1,2)
33.01	2.7136	2.6	(1,-2,-1)
33.41	2.6821	99.8	(1,1,1)
33.85	2.6478	3.4	(1,-1,2)

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Energy Properties

Formation Energy/atom

0.15138

eV/atom

Energy/atom

-3.64757

eV/atom

Energy above Hull

0.2212

eV/atom

Uncorrected Energy

-3.6881

eV/atom

Volume/atom

18.16

Å³

c/a Ratio

1.5433

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

Si · 0.571

Element Family

N/A

Solute Fraction

0.429

Interstitial Fraction

0.571

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.506

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjemj aaaefsfk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074932

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1074932, 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_Mg3Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22616800
_cell_length_b   6.79807744
_cell_length_c   8.06567793
_cell_angle_alpha   105.04459118
_cell_angle_beta   108.45223692
_cell_angle_gamma   98.37260405
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   254.26363351
_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  0.81883600  0.44869100  0.41193700  1.0
  Mg  Mg1  1  0.41513700  0.72191900  0.48026300  1.0
  Mg  Mg2  1  0.53083000  0.21654300  0.90935300  1.0
  Mg  Mg3  1  0.71837200  0.76914900  0.89424700  1.0
  Mg  Mg4  1  0.00535900  0.96709500  0.42782500  1.0
  Mg  Mg5  1  0.13138000  0.23493500  0.18378400  1.0
  Si  Si6  1  0.12518100  0.48237200  0.84130600  1.0
  Si  Si7  1  0.13912300  0.80036000  0.72972100  1.0
  Si  Si8  1  0.95791500  0.58435500  0.14451500  1.0
  Si  Si9  1  0.49311200  0.63844000  0.14845500  1.0
  Si  Si10  1  0.93211000  0.09395000  0.77912200  1.0
  Si  Si11  1  0.56677000  0.12108700  0.51246500  1.0
  Si  Si12  1  0.37329800  0.40300300  0.60017100  1.0
  Si  Si13  1  0.53923700  0.01836900  0.18353600  1.0

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