Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075015 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075015

Elements

Sites

Density

2.2950

g/cm³

Volume

268.08

Å³

Cell a

5.0445

Cell b

7.3533

Cell c

7.9166

α Angle

74.22

β Angle

71.62

γ Angle

83.73

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
15.12	5.8610	9.5	(0,1,1)
18.54	4.7856	25.5	(1,0,0)
18.91	4.6922	11.1	(1,0,1)
19.59	4.5318	13.9	(0,1,-1)
20.66	4.2997	1.6	(1,1,1)
22.16	4.0120	4.5	(1,1,0)
22.70	3.9172	6.6	(1,-1,0)
24.49	3.6354	9.7	(0,0,2)
24.66	3.6103	51.3	(1,-1,1)
25.07	3.5517	4.5	(0,2,1)
25.15	3.5413	20.9	(1,0,-1)
25.18	3.5369	6.6	(0,2,0)
25.80	3.4526	21.9	(1,1,2)
25.98	3.4298	6.8	(1,0,2)
26.96	3.3067	5.1	(1,-1,-1)
28.61	3.1199	14.9	(1,2,1)
29.35	3.0430	1.7	(1,1,-1)
30.34	2.9458	12.0	(0,1,-2)
30.50	2.9305	2.3	(0,2,2)
30.77	2.9057	37.0	(0,2,-1)
31.34	2.8544	14.4	(1,2,2)
31.78	2.8161	32.1	(1,-1,2)
31.85	2.8100	21.4	(1,-2,0)
33.92	2.6431	16.6	(1,-2,-1)

Get direct link

Energy Properties

Formation Energy/atom

0.16017

eV/atom

Energy/atom

-3.63879

eV/atom

Energy above Hull

0.2300

eV/atom

Uncorrected Energy

-3.6794

eV/atom

Volume/atom

19.15

Å³

c/a Ratio

1.5693

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

0.500

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjemr aaadbtqh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075015

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075015, 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   5.04450300
_cell_length_b   7.35325489
_cell_length_c   7.91655425
_cell_angle_alpha   74.21862641
_cell_angle_beta   71.62100249
_cell_angle_gamma   83.72573839
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   268.08079750
_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  0.70591200  0.97459500  0.58134700  1.0
  Mg  Mg1  1  0.32773400  0.71457200  0.51471200  1.0
  Mg  Mg2  1  0.55398300  0.68834000  0.12524400  1.0
  Mg  Mg3  1  0.78774500  0.27573800  0.07980400  1.0
  Mg  Mg4  1  0.91176700  0.37899100  0.60359600  1.0
  Mg  Mg5  1  0.09381700  0.93515000  0.85791100  1.0
  Si  Si6  1  0.09940500  0.56070800  0.05864700  1.0
  Si  Si7  1  0.17000600  0.01181200  0.21223300  1.0
  Si  Si8  1  0.32724700  0.35132700  0.77152200  1.0
  Si  Si9  1  0.52970400  0.62106100  0.80697700  1.0
  Si  Si10  1  0.95249100  0.70427600  0.31812600  1.0
  Si  Si11  1  0.50545200  0.35911300  0.42875300  1.0
  Si  Si12  1  0.23814100  0.09613600  0.46646700  1.0
  Si  Si13  1  0.54321500  0.07462800  0.92801400  1.0

Get direct link