Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075131 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075131

Elements

Sites

Density

2.4369

g/cm³

Volume

252.47

Å³

Cell a

5.4450

Cell b

6.9781

Cell c

7.8643

α Angle

115.33

β Angle

82.83

γ Angle

110.73

Space Group

P-1

Point Group

-1

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
14.91	5.9425	3.7	(0,1,0)
14.97	5.9191	3.0	(0,1,-1)
17.42	5.0900	13.2	(1,0,0)
19.19	4.6261	1.7	(1,-1,1)
21.15	4.2010	31.6	(1,0,-1)
21.80	4.0772	3.3	(1,0,1)
23.15	3.8429	23.2	(0,1,1)
25.57	3.4835	3.1	(1,-1,-1)
26.37	3.3796	1.1	(1,1,-1)
26.73	3.3345	1.9	(1,-2,1)
27.33	3.2632	4.3	(0,2,-1)
29.29	3.0492	1.6	(1,-2,0)
29.89	2.9889	41.9	(1,-2,2)
30.08	2.9712	6.0	(0,2,0)
31.72	2.8211	8.4	(1,1,-2)
32.30	2.7712	14.5	(1,1,1)
33.33	2.6881	31.8	(2,-1,0)
34.35	2.6106	33.6	(0,1,2)
34.49	2.6006	2.2	(0,1,-3)
35.27	2.5450	100.0	(2,0,0)
35.89	2.5025	21.0	(1,-1,-2)
36.29	2.4757	6.0	(2,-2,1)
36.47	2.4634	94.1	(1,-2,-1)
37.01	2.4287	61.3	(1,-1,3)

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Energy Properties

Formation Energy/atom

0.19778

eV/atom

Energy/atom

-3.60117

eV/atom

Energy above Hull

0.2676

eV/atom

Uncorrected Energy

-3.6417

eV/atom

Volume/atom

18.03

Å³

c/a Ratio

1.4443

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0086

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

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

0.475

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjenc aaadxdsg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075131

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075131, 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   5.44496700
_cell_length_b   6.97807951
_cell_length_c   7.86434034
_cell_angle_alpha   115.33015329
_cell_angle_beta   82.83478596
_cell_angle_gamma   110.72671597
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   252.47489817
_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  0.21557100  0.34783800  0.97542000  1.0
  Mg  Mg1  1  0.78442900  0.65216200  0.02458000  1.0
  Mg  Mg2  1  0.78391900  0.03750500  0.39663400  1.0
  Mg  Mg3  1  0.86400900  0.47533100  0.32206600  1.0
  Mg  Mg4  1  0.13599100  0.52466900  0.67793400  1.0
  Mg  Mg5  1  0.21608100  0.96249500  0.60336600  1.0
  Si  Si6  1  0.72645400  0.02746700  0.03026300  1.0
  Si  Si7  1  0.30605800  0.21461300  0.33000100  1.0
  Si  Si8  1  0.73955300  0.20112400  0.78904200  1.0
  Si  Si9  1  0.56935000  0.38919100  0.64523300  1.0
  Si  Si10  1  0.26044700  0.79887600  0.21095800  1.0
  Si  Si11  1  0.69394200  0.78538700  0.66999900  1.0
  Si  Si12  1  0.27354600  0.97253300  0.96973700  1.0
  Si  Si13  1  0.43065000  0.61080900  0.35476700  1.0

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