Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075184 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075184

Elements

Sites

Density

2.4115

g/cm³

Volume

255.13

Å³

Cell a

4.3281

Cell b

7.8951

Cell c

7.9295

α Angle

92.90

β Angle

101.95

γ Angle

104.51

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
11.47	7.7123	31.1	(0,0,1)
11.65	7.5986	8.1	(0,1,0)
15.46	5.7313	1.7	(0,1,-1)
17.24	5.1421	1.4	(0,1,1)
21.78	4.0806	7.1	(1,0,0)
22.21	4.0022	3.6	(1,0,-1)
22.88	3.8862	2.3	(1,-1,-1)
23.06	3.8562	3.5	(0,0,2)
24.74	3.5993	13.9	(0,1,-2)
24.98	3.5643	10.9	(0,2,-1)
26.40	3.3766	5.7	(1,-1,1)
26.94	3.3094	1.1	(1,0,1)
27.04	3.2979	6.3	(0,1,2)
27.24	3.2741	1.2	(1,1,-1)
27.43	3.2513	1.6	(1,1,0)
27.47	3.2465	1.4	(1,-2,0)
27.99	3.1874	1.9	(1,0,-2)
28.88	3.0915	3.7	(1,-2,-1)
30.81	2.9019	3.5	(1,-2,1)
31.21	2.8656	4.4	(0,2,-2)
31.71	2.8216	10.4	(1,1,-2)
32.22	2.7785	32.7	(1,1,1)
34.51	2.5993	66.1	(1,-2,-2)
34.61	2.5916	76.0	(1,-1,2)

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Energy Properties

Formation Energy/atom

0.15756

eV/atom

Energy/atom

-3.64140

eV/atom

Energy above Hull

0.2274

eV/atom

Uncorrected Energy

-3.6820

eV/atom

Volume/atom

18.22

Å³

c/a Ratio

1.8321

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

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

0.502

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjesi aaaeflbo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075184

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075184, 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   4.32810100
_cell_length_b   7.89507656
_cell_length_c   7.92948174
_cell_angle_alpha   92.89515987
_cell_angle_beta   101.94568112
_cell_angle_gamma   104.50610700
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   255.13442805
_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  0.75043500  0.99061300  0.44882400  1.0
  Mg  Mg1  1  0.13071900  0.68322200  0.49114600  1.0
  Mg  Mg2  1  0.21633700  0.61693700  0.91532900  1.0
  Mg  Mg3  1  0.05742200  0.21457800  0.90421700  1.0
  Mg  Mg4  1  0.29408400  0.33099800  0.32400300  1.0
  Mg  Mg5  1  0.05648600  0.88733100  0.14547500  1.0
  Si  Si6  1  0.56573700  0.46853800  0.73779400  1.0
  Si  Si7  1  0.42384800  0.97117000  0.85551700  1.0
  Si  Si8  1  0.54753300  0.66628300  0.25086500  1.0
  Si  Si9  1  0.69360300  0.45240300  0.06098400  1.0
  Si  Si10  1  0.79728800  0.80989500  0.75786800  1.0
  Si  Si11  1  0.94015000  0.35158600  0.59636700  1.0
  Si  Si12  1  0.38691600  0.15267100  0.62029200  1.0
  Si  Si13  1  0.63946300  0.15019400  0.13796700  1.0

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