Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075157 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075157

Elements

Sites

Density

2.2586

g/cm³

Volume

272.40

Å³

Cell a

5.5855

Cell b

7.2842

Cell c

7.6998

α Angle

110.23

β Angle

103.09

γ Angle

101.71

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
12.95	6.8375	3.9	(0,0,1)
13.62	6.5029	21.6	(0,1,0)
14.43	6.1363	3.8	(0,1,-1)
17.13	5.1763	6.9	(1,0,0)
17.84	4.9713	18.2	(1,0,-1)
18.33	4.8403	5.8	(1,-1,0)
22.41	3.9679	36.6	(0,1,1)
22.46	3.9577	7.2	(1,-1,1)
22.48	3.9554	24.9	(1,1,-1)
22.55	3.9435	1.8	(1,-1,-1)
23.92	3.7204	46.7	(0,1,-2)
24.70	3.6047	11.9	(1,0,1)
25.03	3.5574	24.3	(0,2,-1)
25.07	3.5521	9.2	(1,1,0)
26.19	3.4024	11.4	(1,0,-2)
26.95	3.3085	4.2	(1,1,-2)
27.43	3.2515	5.2	(0,2,0)
27.54	3.2386	24.5	(1,-2,0)
27.93	3.1941	4.9	(1,-2,1)
29.11	3.0681	39.9	(0,2,-2)
31.99	2.7975	3.3	(1,-1,2)
32.11	2.7874	1.2	(1,-1,-2)
32.81	2.7299	2.8	(2,0,-1)
32.87	2.7250	29.8	(1,2,-1)

Get direct link

Energy Properties

Formation Energy/atom

0.14303

eV/atom

Energy/atom

-3.65592

eV/atom

Energy above Hull

0.2129

eV/atom

Uncorrected Energy

-3.6965

eV/atom

Volume/atom

19.46

Å³

c/a Ratio

1.3785

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

0.511

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjeny aaadegym

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075157

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075157, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Mg3Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58548400
_cell_length_b   7.28417818
_cell_length_c   7.69977459
_cell_angle_alpha   110.23426329
_cell_angle_beta   103.09223801
_cell_angle_gamma   101.70761676
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   272.40121211
_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  0.75866300  0.43704200  0.78338500  1.0
  Mg  Mg1  1  0.34263700  0.72828700  0.88289200  1.0
  Mg  Mg2  1  0.03769400  0.70645900  0.46668200  1.0
  Mg  Mg3  1  0.95036500  0.89126900  0.14489700  1.0
  Mg  Mg4  1  0.47277300  0.49696400  0.42770000  1.0
  Mg  Mg5  1  0.16198300  0.18443600  0.84911800  1.0
  Si  Si6  1  0.83554300  0.81001000  0.75827400  1.0
  Si  Si7  1  0.14030300  0.54698700  0.13383700  1.0
  Si  Si8  1  0.11473000  0.34028800  0.56763500  1.0
  Si  Si9  1  0.36908000  0.10186700  0.47591400  1.0
  Si  Si10  1  0.54762100  0.00578300  0.74040800  1.0
  Si  Si11  1  0.73123300  0.27550700  0.06903300  1.0
  Si  Si12  1  0.57575500  0.56781300  0.12556500  1.0
  Si  Si13  1  0.70166900  0.15401700  0.32126900  1.0

Get direct link