Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075100 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075100

Elements

Sites

Density

2.2372

g/cm³

Volume

275.01

Å³

Cell a

5.9646

Cell b

6.4964

Cell c

7.9472

α Angle

108.89

β Angle

106.45

γ Angle

93.96

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
12.44	7.1143	2.1	(0,0,1)
14.64	6.0494	6.7	(0,1,0)
15.45	5.7344	5.3	(0,1,-1)
16.62	5.3344	4.8	(1,0,-1)
19.55	4.5418	1.3	(1,-1,0)
21.06	4.2185	14.5	(1,1,-1)
22.45	3.9604	27.1	(0,1,1)
23.10	3.8498	11.6	(1,0,1)
23.32	3.8141	18.1	(1,-1,-1)
23.41	3.7994	1.1	(1,1,0)
24.05	3.7009	1.6	(0,1,-2)
24.91	3.5749	1.5	(1,0,-2)
25.61	3.4789	18.7	(1,1,-2)
27.60	3.2323	22.1	(0,2,-1)
29.53	3.0247	15.4	(0,2,0)
30.12	2.9666	1.6	(2,0,-1)
31.19	2.8672	2.8	(0,2,-2)
31.22	2.8645	3.9	(1,1,1)
31.32	2.8556	98.0	(1,-2,1)
31.79	2.8150	2.5	(2,0,0)
31.83	2.8117	15.1	(1,-1,2)
32.09	2.7894	5.3	(1,-1,-2)
32.52	2.7535	9.2	(1,2,-1)
32.62	2.7448	1.4	(2,-1,0)

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Energy Properties

Formation Energy/atom

0.15776

eV/atom

Energy/atom

-3.64119

eV/atom

Energy above Hull

0.2276

eV/atom

Uncorrected Energy

-3.6818

eV/atom

Volume/atom

19.64

Å³

c/a Ratio

1.3324

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

0.501

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjelu aaadcfzg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075100

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075100, 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   5.96454800
_cell_length_b   6.49639387
_cell_length_c   7.94719003
_cell_angle_alpha   108.88891340
_cell_angle_beta   106.45405621
_cell_angle_gamma   93.95524257
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   275.00785416
_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  0.42604900  0.15243800  0.48956200  1.0
  Mg  Mg1  1  0.06447700  0.61417300  0.32535100  1.0
  Mg  Mg2  1  0.77814100  0.64723900  0.94160000  1.0
  Mg  Mg3  1  0.26236700  0.03386300  0.06362000  1.0
  Mg  Mg4  1  0.97032400  0.04220900  0.61497800  1.0
  Mg  Mg5  1  0.67223100  0.12018800  0.91190900  1.0
  Si  Si6  1  0.72188600  0.26699600  0.31572100  1.0
  Si  Si7  1  0.49976100  0.50615300  0.16399200  1.0
  Si  Si8  1  0.29743000  0.74322400  0.74029700  1.0
  Si  Si9  1  0.34203200  0.40548700  0.80422400  1.0
  Si  Si10  1  0.96776700  0.00032800  0.25356500  1.0
  Si  Si11  1  0.86475600  0.57833100  0.61004700  1.0
  Si  Si12  1  0.54142200  0.77278300  0.54100300  1.0
  Si  Si13  1  0.09112900  0.36991700  0.97748800  1.0

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