Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075115 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075115

Elements

Sites

Density

2.3422

g/cm³

Volume

262.68

Å³

Cell a

5.9740

Cell b

8.5721

Cell c

6.5422

α Angle

116.53

β Angle

91.56

γ Angle

114.71

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
13.17	6.7237	15.2	(0,1,0)
14.53	6.0961	5.4	(0,1,-1)
15.67	5.6549	14.3	(1,-1,0)
16.94	5.2354	3.3	(1,0,0)
19.86	4.4708	7.7	(1,0,-1)
20.62	4.3082	1.2	(1,-1,1)
22.90	3.8828	6.3	(1,-2,1)
22.97	3.8722	1.0	(0,2,-1)
23.59	3.7716	17.7	(1,-2,0)
23.77	3.7426	3.5	(1,-1,-1)
25.20	3.5343	6.2	(0,1,1)
26.12	3.4112	6.8	(1,1,0)
27.41	3.2543	1.1	(0,1,-2)
29.30	3.0481	14.2	(0,2,-2)
30.09	2.9697	27.4	(2,-1,0)
31.38	2.8510	6.5	(1,-3,1)
31.64	2.8274	5.3	(1,-2,2)
31.64	2.8274	5.3	(2,-2,0)
31.80	2.8138	54.3	(1,0,-2)
33.00	2.7147	16.4	(2,-1,-1)
33.16	2.7018	22.4	(1,-2,-1)
33.40	2.6828	3.4	(2,-2,1)
34.26	2.6177	3.5	(2,0,0)
34.83	2.5758	78.2	(0,3,-1)

Get direct link

Energy Properties

Formation Energy/atom

0.17205

eV/atom

Energy/atom

-3.62691

eV/atom

Energy above Hull

0.2419

eV/atom

Uncorrected Energy

-3.6675

eV/atom

Volume/atom

18.76

Å³

c/a Ratio

1.0951

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

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

0.492

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjemx aaaefjkl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075115

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075115, 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   5.97400325
_cell_length_b   8.57211418
_cell_length_c   6.54220409
_cell_angle_alpha   116.53128040
_cell_angle_beta   91.56483792
_cell_angle_gamma   114.71083484
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   262.68421879
_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  0.70169000  0.48556700  0.53164000  1.0
  Mg  Mg1  1  0.24435600  0.67961200  0.92042100  1.0
  Mg  Mg2  1  0.71445300  0.04577600  0.26162000  1.0
  Mg  Mg3  1  0.91074600  0.94354500  0.74878300  1.0
  Mg  Mg4  1  0.42162200  0.42589300  0.07493200  1.0
  Mg  Mg5  1  0.21776700  0.07387000  0.29173300  1.0
  Si  Si6  1  0.95030800  0.68271500  0.29901900  1.0
  Si  Si7  1  0.40688800  0.85278500  0.50030900  1.0
  Si  Si8  1  0.02299400  0.27320600  0.70889200  1.0
  Si  Si9  1  0.58270900  0.21771500  0.67385900  1.0
  Si  Si10  1  0.78219900  0.72730500  0.00179300  1.0
  Si  Si11  1  0.90681200  0.34518700  0.10481100  1.0
  Si  Si12  1  0.18267600  0.42258800  0.44799900  1.0
  Si  Si13  1  0.45474900  0.07087500  0.93441900  1.0

Get direct link