Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075127 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075127

Elements

Sites

Density

2.4498

g/cm³

Volume

251.14

Å³

Cell a

10.2123

Cell b

10.2123

Cell c

8.6427

α Angle

89.87

β Angle

89.87

γ Angle

16.18

Space Group

Point Group

Crystal System

Monoclinic

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
8.75	10.1106	1.9	(1,1,0)
13.46	6.5767	1.5	(1,1,1)
13.49	6.5624	1.2	(1,1,-1)
20.33	4.3679	2.0	(2,2,1)
20.37	4.3595	2.7	(2,2,-1)
22.36	3.9768	5.4	(1,1,2)
22.39	3.9704	5.6	(1,1,-2)
26.45	3.3702	18.0	(3,3,0)
28.40	3.1423	1.3	(3,3,1)
28.45	3.1376	1.3	(3,3,-1)
31.04	2.8809	1.2	(0,0,3)
31.44	2.8455	31.2	(1,0,0)
32.29	2.7722	9.3	(1,1,3)
32.33	2.7690	7.5	(1,1,-3)
33.14	2.7030	2.5	(1,0,1)
33.15	2.7025	2.7	(1,0,-1)
33.69	2.6604	33.9	(3,3,2)
33.76	2.6547	35.5	(3,3,-2)
33.91	2.6438	1.4	(2,1,0)
35.50	2.5287	26.4	(2,1,1)
35.52	2.5277	67.0	(4,4,0)
35.52	2.5275	26.4	(2,1,-1)
35.84	2.5054	32.3	(2,2,3)
35.91	2.5006	30.1	(2,2,-3)

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Energy Properties

Formation Energy/atom

0.28250

eV/atom

Energy/atom

-3.51645

eV/atom

Energy above Hull

0.3523

eV/atom

Uncorrected Energy

-3.5570

eV/atom

Volume/atom

17.94

Å³

c/a Ratio

0.8463

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0127

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

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

0.453

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjeni aaadxbbu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075127

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075127, 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   10.21226471
_cell_length_b   10.21226471
_cell_length_c   8.64266507
_cell_angle_alpha   89.87474306
_cell_angle_beta   89.87474306
_cell_angle_gamma   16.17861658
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   251.14401106
_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  0.19610500  0.19610500  0.41195200  1.0
  Mg  Mg1  1  0.19489000  0.19489000  0.90625700  1.0
  Mg  Mg2  1  0.81231000  0.81231000  0.15800200  1.0
  Mg  Mg3  1  0.06054400  0.06054400  0.16281900  1.0
  Mg  Mg4  1  0.78499900  0.78499900  0.65822700  1.0
  Mg  Mg5  1  0.94487600  0.94487600  0.66550900  1.0
  Si  Si6  1  0.34218200  0.34218200  0.42630700  1.0
  Si  Si7  1  0.44921800  0.44921800  0.30838800  1.0
  Si  Si8  1  0.44769700  0.44769700  0.01688000  1.0
  Si  Si9  1  0.34222900  0.34222900  0.88932900  1.0
  Si  Si10  1  0.64349400  0.64349400  0.66043400  1.0
  Si  Si11  1  0.67462900  0.67462900  0.15915600  1.0
  Si  Si12  1  0.54580500  0.54580500  0.48518000  1.0
  Si  Si13  1  0.54594400  0.54594400  0.84483900  1.0

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