Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075113 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075113

Elements

Sites

Density

2.3719

g/cm³

Volume

259.39

Å³

Cell a

5.2935

Cell b

6.8749

Cell c

7.9720

α Angle

111.85

β Angle

96.79

γ Angle

100.35

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
12.22	7.2456	2.7	(0,0,1)
14.31	6.1902	2.3	(0,1,0)
14.61	6.0651	9.4	(0,1,-1)
17.39	5.0992	6.0	(1,0,0)
19.15	4.6359	45.5	(1,0,-1)
19.69	4.5095	22.9	(1,-1,0)
22.00	4.0409	8.8	(1,-1,1)
22.33	3.9808	8.1	(0,1,1)
22.91	3.8817	1.8	(0,1,-2)
23.28	3.8212	5.4	(1,0,1)
23.55	3.7783	6.8	(1,1,-1)
24.57	3.6228	4.2	(0,0,2)
26.37	3.3803	15.5	(0,2,-1)
27.15	3.2845	10.1	(1,0,-2)
27.97	3.1902	8.2	(1,1,-2)
28.85	3.0951	26.3	(0,2,0)
29.10	3.0687	5.3	(1,-2,1)
29.45	3.0325	5.0	(0,2,-2)
29.82	2.9961	2.2	(1,-1,2)
32.01	2.7959	3.6	(1,1,1)
33.11	2.7056	1.3	(1,0,2)
33.31	2.6899	62.3	(0,1,2)
33.33	2.6881	5.6	(1,-2,2)
33.45	2.6790	2.6	(1,-1,-2)

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Energy Properties

Formation Energy/atom

0.14478

eV/atom

Energy/atom

-3.65417

eV/atom

Energy above Hull

0.2146

eV/atom

Uncorrected Energy

-3.6947

eV/atom

Volume/atom

18.53

Å³

c/a Ratio

1.5060

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0138

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

0.510

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjems aaadxbwk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075113

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075113, 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   5.29351600
_cell_length_b   6.87493940
_cell_length_c   7.97203707
_cell_angle_alpha   111.85008216
_cell_angle_beta   96.79171382
_cell_angle_gamma   100.35309428
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   259.39349776
_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  0.71377600  0.44912000  0.25200900  1.0
  Mg  Mg1  1  0.08911900  0.16435700  0.04159300  1.0
  Mg  Mg2  1  0.31931500  0.08891500  0.40211300  1.0
  Mg  Mg3  1  0.58808500  0.17521200  0.79623000  1.0
  Mg  Mg4  1  0.44607600  0.62145700  0.66962000  1.0
  Mg  Mg5  1  0.95911200  0.68988400  0.99541900  1.0
  Si  Si6  1  0.82884700  0.39801800  0.57769400  1.0
  Si  Si7  1  0.12196900  0.29560600  0.76136500  1.0
  Si  Si8  1  0.25840200  0.60623300  0.29067000  1.0
  Si  Si9  1  0.66198500  0.86983200  0.48069900  1.0
  Si  Si10  1  0.82165500  0.06919000  0.30387400  1.0
  Si  Si11  1  0.00110400  0.76947100  0.63402900  1.0
  Si  Si12  1  0.43719700  0.58652500  0.01408400  1.0
  Si  Si13  1  0.50008600  0.96946900  0.03403100  1.0

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