Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075273 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075273

Elements

Sites

Density

2.4519

g/cm³

Volume

250.93

Å³

Cell a

5.3945

Cell b

7.4160

Cell c

7.4474

α Angle

110.59

β Angle

107.49

γ Angle

100.99

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
13.52	6.5486	3.7	(0,1,0)
13.86	6.3896	2.6	(0,0,1)
14.54	6.0935	3.5	(0,1,-1)
17.99	4.9296	10.8	(1,0,-1)
18.28	4.8536	7.8	(1,0,0)
18.80	4.7201	3.4	(1,-1,0)
22.58	3.9385	1.3	(1,-1,-1)
22.58	3.9384	1.3	(1,1,-1)
23.31	3.8154	7.5	(0,1,1)
25.11	3.5459	1.3	(0,1,-2)
26.23	3.3971	2.5	(1,1,0)
26.57	3.3551	17.7	(1,0,-2)
26.94	3.3099	1.1	(1,1,-2)
27.16	3.2838	6.5	(1,0,1)
28.58	3.1238	2.4	(1,-2,1)
29.31	3.0468	7.2	(0,2,-2)
32.66	2.7417	8.4	(1,-1,-2)
32.84	2.7275	14.7	(1,-2,-1)
32.84	2.7274	9.5	(1,2,-1)
33.57	2.6692	4.6	(1,2,-2)
33.86	2.6472	5.0	(2,0,-1)
34.16	2.6249	3.0	(2,-1,-1)
34.91	2.5705	15.5	(2,-1,0)
35.06	2.5592	26.2	(1,-1,2)

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Energy Properties

Formation Energy/atom

0.18664

eV/atom

Energy/atom

-3.61232

eV/atom

Energy above Hull

0.2565

eV/atom

Uncorrected Energy

-3.6529

eV/atom

Volume/atom

17.92

Å³

c/a Ratio

1.3805

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0026

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

0.482

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjesp aaaegaty

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075273

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075273, 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   5.39453400
_cell_length_b   7.41596295
_cell_length_c   7.44738995
_cell_angle_alpha   110.59436480
_cell_angle_beta   107.48614709
_cell_angle_gamma   100.98937927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   250.93237379
_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  0.41069700  0.72722100  0.10731200  1.0
  Mg  Mg1  1  0.89005700  0.19148800  0.27554500  1.0
  Mg  Mg2  1  0.42206200  0.46385600  0.67977200  1.0
  Mg  Mg3  1  0.95625500  0.64982200  0.64794700  1.0
  Mg  Mg4  1  0.11918200  0.96308900  0.51052400  1.0
  Mg  Mg5  1  0.12537700  0.10305900  0.94574100  1.0
  Si  Si6  1  0.88033100  0.29187800  0.70241000  1.0
  Si  Si7  1  0.88790700  0.77449100  0.05088900  1.0
  Si  Si8  1  0.07782100  0.56772000  0.27427800  1.0
  Si  Si9  1  0.46372100  0.44533800  0.29573700  1.0
  Si  Si10  1  0.45150200  0.13384000  0.37315100  1.0
  Si  Si11  1  0.63526200  0.90840800  0.55494800  1.0
  Si  Si12  1  0.65151700  0.33973600  0.98115700  1.0
  Si  Si13  1  0.53495800  0.94016600  0.85404200  1.0

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