Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075018 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075018

Elements

Sites

Density

2.3795

g/cm³

Volume

258.57

Å³

Cell a

4.1336

Cell b

7.7916

Cell c

8.5373

α Angle

105.45

β Angle

102.35

γ Angle

89.39

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
11.80	7.5008	2.2	(0,1,0)
13.81	6.4143	5.4	(0,1,-1)
18.24	4.8640	16.4	(0,1,1)
22.11	4.0206	1.7	(0,1,-2)
22.14	4.0144	12.7	(0,0,2)
22.40	3.9694	1.2	(1,0,-1)
23.31	3.8167	9.7	(0,2,-1)
23.72	3.7504	6.0	(0,2,0)
24.54	3.6273	2.1	(1,-1,0)
25.59	3.4814	3.2	(1,1,0)
26.28	3.3909	1.7	(1,-1,-1)
26.82	3.3237	2.5	(1,0,1)
27.65	3.2264	1.3	(1,-1,1)
27.90	3.1978	1.8	(0,1,2)
28.87	3.0924	5.4	(0,2,1)
31.05	2.8804	3.1	(1,1,1)
31.77	2.8164	11.9	(1,-2,0)
32.14	2.7846	5.4	(1,-1,-2)
32.33	2.7688	3.2	(0,1,-3)
33.18	2.7002	56.5	(1,-2,1)
33.30	2.6904	18.8	(1,2,-2)
33.42	2.6814	23.0	(1,2,0)
33.48	2.6763	3.2	(0,0,3)
34.27	2.6169	6.9	(1,-2,-1)

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Energy Properties

Formation Energy/atom

0.17855

eV/atom

Energy/atom

-3.62041

eV/atom

Energy above Hull

0.2484

eV/atom

Uncorrected Energy

-3.6610

eV/atom

Volume/atom

18.47

Å³

c/a Ratio

2.0654

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

0.488

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjeir aaadaugz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075018

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075018, 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   4.13355400
_cell_length_b   7.79156097
_cell_length_c   8.53726517
_cell_angle_alpha   105.45332126
_cell_angle_beta   102.35306855
_cell_angle_gamma   89.38834795
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   258.56865398
_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  0.19427500  0.32000100  0.46439800  1.0
  Mg  Mg1  1  0.56820800  0.12828900  0.18351100  1.0
  Mg  Mg2  1  0.51406300  0.69997800  0.05561300  1.0
  Mg  Mg3  1  0.99823100  0.35293700  0.04697100  1.0
  Mg  Mg4  1  0.68032800  0.91171300  0.48273700  1.0
  Mg  Mg5  1  0.77832400  0.59955000  0.71188000  1.0
  Si  Si6  1  0.13108300  0.66577900  0.32412500  1.0
  Si  Si7  1  0.62719300  0.48803800  0.30985600  1.0
  Si  Si8  1  0.80142800  0.24038900  0.67733900  1.0
  Si  Si9  1  0.35803000  0.37301800  0.81679400  1.0
  Si  Si10  1  0.09498400  0.94629100  0.25245600  1.0
  Si  Si11  1  0.50318400  0.06108800  0.83406300  1.0
  Si  Si12  1  0.23576500  0.78691900  0.64389200  1.0
  Si  Si13  1  0.01501300  0.92590000  0.94969400  1.0

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