Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075191 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075191

Elements

Sites

Density

2.3559

g/cm³

Volume

261.15

Å³

Cell a

5.9727

Cell b

6.7425

Cell c

7.4046

α Angle

114.52

β Angle

89.54

γ Angle

104.46

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
15.00	5.9051	4.5	(0,1,0)
15.41	5.7492	21.0	(1,0,0)
18.39	4.8238	1.8	(1,-1,0)
19.22	4.6171	16.7	(1,0,-1)
19.72	4.5019	35.4	(1,-1,1)
21.44	4.1455	29.5	(1,0,1)
23.53	3.7804	8.0	(1,1,-1)
23.97	3.7128	1.6	(0,1,1)
24.33	3.6583	10.4	(0,1,-2)
24.36	3.6542	1.4	(1,1,0)
25.38	3.5093	19.0	(1,-1,-1)
26.62	3.3485	2.1	(0,0,2)
27.32	3.2640	3.7	(0,2,-1)
28.26	3.1576	8.7	(1,-1,2)
29.37	3.0407	6.8	(1,0,-2)
30.05	2.9741	11.2	(1,-2,0)
30.27	2.9526	7.8	(0,2,0)
30.66	2.9160	2.1	(0,2,-2)
30.68	2.9138	50.2	(2,-1,0)
31.11	2.8746	5.7	(2,0,0)
31.55	2.8353	5.4	(1,1,1)
31.92	2.8035	20.9	(1,-2,2)
32.25	2.7758	77.6	(2,-1,1)
32.37	2.7658	12.9	(1,0,2)

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Energy Properties

Formation Energy/atom

0.17952

eV/atom

Energy/atom

-3.61944

eV/atom

Energy above Hull

0.2493

eV/atom

Uncorrected Energy

-3.6600

eV/atom

Volume/atom

18.65

Å³

c/a Ratio

1.2398

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0037

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.487

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjeoy aaadxddt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075191

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075191, 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   5.97266500
_cell_length_b   6.74247858
_cell_length_c   7.40464020
_cell_angle_alpha   114.51965235
_cell_angle_beta   89.54388159
_cell_angle_gamma   104.46084074
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   261.14926391
_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  0.02415500  0.92006300  0.45932300  1.0
  Mg  Mg1  1  0.39999500  0.81256400  0.68284600  1.0
  Mg  Mg2  1  0.62284400  0.59518500  0.93624100  1.0
  Mg  Mg3  1  0.24587000  0.24890500  0.01087400  1.0
  Mg  Mg4  1  0.85039800  0.46213500  0.51570400  1.0
  Mg  Mg5  1  0.18788700  0.79869300  0.05403400  1.0
  Si  Si6  1  0.20774500  0.40159000  0.70854200  1.0
  Si  Si7  1  0.81240600  0.21709400  0.75596800  1.0
  Si  Si8  1  0.88185300  0.47635800  0.15628100  1.0
  Si  Si9  1  0.54155800  0.59646500  0.30808300  1.0
  Si  Si10  1  0.88714300  0.89208800  0.81187400  1.0
  Si  Si11  1  0.34718400  0.24918100  0.38455100  1.0
  Si  Si12  1  0.58826000  0.99883700  0.38012200  1.0
  Si  Si13  1  0.65605300  0.07729200  0.08222700  1.0

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