Mg3Si4

Traditional Materials TRA

MP-ID: mp-1074955 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1074955

Elements

Sites

Density

2.3804

g/cm³

Volume

258.47

Å³

Cell a

5.1359

Cell b

7.0414

Cell c

8.0438

α Angle

110.09

β Angle

92.15

γ Angle

106.81

Space Group

P-1

Point Group

-1

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
11.85	7.4663	6.8	(0,0,1)
14.15	6.2609	7.7	(0,1,0)
14.72	6.0192	8.7	(0,1,-1)
18.26	4.8591	8.9	(1,0,0)
19.18	4.6274	1.9	(1,-1,0)
21.25	4.1818	10.1	(1,-1,1)
21.64	4.1065	3.0	(0,1,1)
22.77	3.9053	13.3	(0,1,-2)
23.84	3.7331	18.2	(0,0,2)
23.89	3.7243	8.7	(1,-1,-1)
26.60	3.3515	3.8	(1,1,0)
27.83	3.2055	3.1	(1,0,-2)
28.51	3.1304	19.1	(0,2,0)
28.52	3.1301	17.7	(1,-2,0)
29.68	3.0096	17.8	(0,2,-2)
29.94	2.9841	6.0	(1,1,-2)
31.92	2.8037	28.0	(1,-2,2)
32.14	2.7846	25.0	(0,1,2)
32.39	2.7640	7.0	(1,0,2)
32.43	2.7607	4.3	(1,1,1)
32.70	2.7383	27.0	(1,-1,-2)
33.46	2.6782	5.8	(0,1,-3)
33.94	2.6415	24.7	(1,-2,-1)
34.94	2.5676	17.8	(0,2,1)

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Energy Properties

Formation Energy/atom

0.14527

eV/atom

Energy/atom

-3.65369

eV/atom

Energy above Hull

0.2151

eV/atom

Uncorrected Energy

-3.6943

eV/atom

Volume/atom

18.46

Å³

c/a Ratio

1.5662

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

0.510

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjerx aaaefzus

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074955

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1074955, 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   5.13593600
_cell_length_b   7.04136728
_cell_length_c   8.04377668
_cell_angle_alpha   110.09042247
_cell_angle_beta   92.14952598
_cell_angle_gamma   106.81289432
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   258.46853167
_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  0.70388300  0.86720800  0.01723300  1.0
  Mg  Mg1  1  0.29611700  0.13279200  0.98276700  1.0
  Mg  Mg2  1  0.30393600  0.11139700  0.59509500  1.0
  Mg  Mg3  1  0.80428900  0.60115300  0.61931200  1.0
  Mg  Mg4  1  0.19571100  0.39884700  0.38068800  1.0
  Mg  Mg5  1  0.69606400  0.88860300  0.40490500  1.0
  Si  Si6  1  0.74548200  0.43000900  0.88037900  1.0
  Si  Si7  1  0.24074600  0.48127900  0.80524700  1.0
  Si  Si8  1  0.19299300  0.91927600  0.23432000  1.0
  Si  Si9  1  0.62867800  0.23374300  0.31477100  1.0
  Si  Si10  1  0.80700700  0.08072400  0.76568000  1.0
  Si  Si11  1  0.75925400  0.51872100  0.19475300  1.0
  Si  Si12  1  0.25451800  0.56999100  0.11962100  1.0
  Si  Si13  1  0.37132200  0.76625700  0.68522900  1.0

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