Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075163 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075163

Elements

Sites

Density

2.4838

g/cm³

Volume

247.71

Å³

Cell a

3.5891

Cell b

7.8064

Cell c

9.7658

α Angle

68.31

β Angle

80.64

γ Angle

78.16

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
12.36	7.1624	6.6	(0,1,0)
12.82	6.9028	16.4	(0,1,1)
18.29	4.8502	10.5	(0,1,-1)
19.24	4.6131	6.0	(0,1,2)
19.66	4.5166	2.2	(0,0,2)
23.32	3.8151	1.1	(0,2,1)
28.23	3.1610	2.8	(1,0,-1)
28.80	3.1000	4.5	(1,1,2)
31.17	2.8695	1.4	(1,-1,-1)
32.07	2.7910	1.9	(1,2,2)
32.39	2.7640	2.0	(1,-1,1)
34.57	2.5947	1.4	(1,1,3)
35.16	2.5524	4.2	(1,-1,-2)
35.39	2.5367	4.1	(0,3,1)
35.91	2.5009	6.3	(0,3,2)
36.16	2.4840	3.6	(0,1,-3)
36.16	2.4838	6.8	(1,2,3)
37.07	2.4251	1.0	(0,2,-2)
37.21	2.4164	100.0	(1,1,-2)
37.35	2.4075	3.0	(0,1,4)
37.51	2.3976	97.0	(1,0,3)
37.68	2.3875	4.2	(0,3,0)
38.38	2.3453	82.6	(1,-2,-1)
38.73	2.3247	4.0	(1,-2,0)

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Energy Properties

Formation Energy/atom

0.22030

eV/atom

Energy/atom

-3.57865

eV/atom

Energy above Hull

0.2901

eV/atom

Uncorrected Energy

-3.6192

eV/atom

Volume/atom

17.69

Å³

c/a Ratio

2.7210

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

0.460

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjeoj aaadblcp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075163

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075163, 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   3.58909800
_cell_length_b   7.80643447
_cell_length_c   9.76580397
_cell_angle_alpha   68.31251540
_cell_angle_beta   80.64435655
_cell_angle_gamma   78.15965044
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   247.70630580
_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  0.78967400  0.10873000  0.35939700  1.0
  Mg  Mg1  1  0.41696800  0.08233300  0.10943800  1.0
  Mg  Mg2  1  0.52695700  0.27390200  0.78979600  1.0
  Mg  Mg3  1  0.00514200  0.75039300  0.28417900  1.0
  Mg  Mg4  1  0.26961400  0.62447700  0.84389700  1.0
  Mg  Mg5  1  0.15055400  0.18561500  0.57315100  1.0
  Si  Si6  1  0.96922200  0.54627100  0.59882200  1.0
  Si  Si7  1  0.37919100  0.79902700  0.53335000  1.0
  Si  Si8  1  0.20350500  0.41434500  0.23463000  1.0
  Si  Si9  1  0.57603700  0.46424300  0.43002500  1.0
  Si  Si10  1  0.78321100  0.39629900  0.05994100  1.0
  Si  Si11  1  0.63198200  0.72821700  0.05159400  1.0
  Si  Si12  1  0.69743900  0.92101500  0.72482200  1.0
  Si  Si13  1  0.10039300  0.95857700  0.90684800  1.0

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