Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075047 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075047

Elements

Sites

Density

2.3739

g/cm³

Volume

259.18

Å³

Cell a

5.9401

Cell b

6.5848

Cell c

7.3831

α Angle

105.70

β Angle

99.55

γ Angle

105.35

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
12.88	6.8710	6.7	(0,0,1)
16.00	5.5376	8.3	(1,0,0)
16.09	5.5079	3.9	(0,1,-1)
17.81	4.9788	20.4	(1,0,-1)
22.60	3.9345	1.2	(1,-1,-1)
22.69	3.9196	5.9	(0,1,1)
23.06	3.8564	1.3	(1,0,1)
23.84	3.7326	3.5	(1,1,-1)
25.21	3.5332	6.3	(1,1,0)
25.26	3.5257	5.5	(0,1,-2)
25.93	3.4355	3.4	(0,0,2)
29.05	3.0743	1.6	(1,1,-2)
29.82	2.9964	9.1	(0,2,0)
30.84	2.8991	14.0	(2,-1,0)
31.60	2.8316	23.0	(2,0,-1)
32.19	2.7807	1.3	(2,-1,-1)
32.33	2.7688	7.5	(2,0,0)
32.37	2.7655	5.2	(1,-1,-2)
32.38	2.7650	1.2	(1,1,1)
32.51	2.7539	10.7	(0,2,-2)
34.05	2.6331	7.4	(1,0,2)
34.09	2.6303	4.1	(1,-2,-1)
34.11	2.6289	7.9	(0,1,2)
34.86	2.5734	29.7	(2,-1,1)

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Energy Properties

Formation Energy/atom

0.19956

eV/atom

Energy/atom

-3.59940

eV/atom

Energy above Hull

0.2694

eV/atom

Uncorrected Energy

-3.6400

eV/atom

Volume/atom

18.51

Å³

c/a Ratio

1.2429

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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

0.474

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjejo aaaefjxo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075047

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075047, 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   5.94014400
_cell_length_b   6.58480423
_cell_length_c   7.38309448
_cell_angle_alpha   105.69807945
_cell_angle_beta   99.55337438
_cell_angle_gamma   105.34654983
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   259.17540488
_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  0.88070800  0.50814400  0.40247800  1.0
  Mg  Mg1  1  0.41010400  0.84781100  0.56049400  1.0
  Mg  Mg2  1  0.56897800  0.21576500  0.96899000  1.0
  Mg  Mg3  1  0.63388900  0.68732900  0.88812600  1.0
  Mg  Mg4  1  0.89053100  0.98068500  0.34708900  1.0
  Mg  Mg5  1  0.09053100  0.21125700  0.07005900  1.0
  Si  Si6  1  0.11145600  0.32558000  0.71392900  1.0
  Si  Si7  1  0.17836700  0.75497500  0.84848100  1.0
  Si  Si8  1  0.12464300  0.70218900  0.15328300  1.0
  Si  Si9  1  0.48408300  0.59261000  0.20662000  1.0
  Si  Si10  1  0.92092200  0.92261200  0.70346500  1.0
  Si  Si11  1  0.67328100  0.28485300  0.63239200  1.0
  Si  Si12  1  0.33307600  0.39093300  0.46483800  1.0
  Si  Si13  1  0.44607100  0.07544700  0.28640400  1.0

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