Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075392 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075392

Elements

Sites

Density

2.2126

g/cm³

Volume

278.07

Å³

Cell a

3.6135

Cell b

7.7470

Cell c

10.1612

α Angle

79.62

β Angle

85.00

γ Angle

85.22

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
8.87	9.9678	48.3	(0,0,1)
11.64	7.6021	30.1	(0,1,0)
13.36	6.6269	4.4	(0,1,1)
15.84	5.5932	26.1	(0,1,-1)
17.80	4.9839	40.4	(0,0,2)
19.52	4.5470	12.2	(0,1,2)
22.98	3.8704	2.0	(0,1,-2)
23.40	3.8011	2.2	(0,2,0)
23.55	3.7774	13.9	(0,2,1)
24.79	3.5911	4.1	(1,0,0)
25.74	3.4609	43.1	(1,0,1)
26.51	3.3620	3.3	(0,2,-1)
26.71	3.3372	1.9	(1,1,0)
26.83	3.3226	1.1	(0,0,3)
26.91	3.3134	8.6	(0,2,2)
26.92	3.3124	33.2	(1,1,1)
27.00	3.3019	21.2	(1,0,-1)
27.36	3.2600	6.1	(0,1,3)
28.21	3.1639	61.5	(1,-1,0)
29.43	3.0349	22.3	(1,1,-1)
29.56	3.0222	29.7	(1,-1,-1)
29.57	3.0211	1.7	(1,0,2)
29.69	3.0091	9.0	(1,-1,1)
29.99	2.9798	37.8	(1,1,2)

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Energy Properties

Formation Energy/atom

0.24020

eV/atom

Energy/atom

-3.55875

eV/atom

Energy above Hull

0.3100

eV/atom

Uncorrected Energy

-3.5993

eV/atom

Volume/atom

19.86

Å³

c/a Ratio

2.8120

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

0.453

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjexg aaadasib

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075392

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075392, 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   3.61349200
_cell_length_b   7.74703886
_cell_length_c   10.16122640
_cell_angle_alpha   79.61972925
_cell_angle_beta   84.99556371
_cell_angle_gamma   85.22144516
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   278.06609672
_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  0.33491000  0.46789100  0.32845800  1.0
  Mg  Mg1  1  0.97784200  0.80028000  0.11219100  1.0
  Mg  Mg2  1  0.74421800  0.92098600  0.60677200  1.0
  Mg  Mg3  1  0.26330900  0.83579700  0.37547400  1.0
  Mg  Mg4  1  0.48733800  0.45198200  0.03068800  1.0
  Mg  Mg5  1  0.28546800  0.28982200  0.62105700  1.0
  Si  Si6  1  0.72565700  0.75298900  0.87878600  1.0
  Si  Si7  1  0.75858200  0.52168800  0.75274700  1.0
  Si  Si8  1  0.48693100  0.15291000  0.23107200  1.0
  Si  Si9  1  0.94569400  0.16600200  0.38505700  1.0
  Si  Si10  1  0.20919400  0.95320000  0.80938900  1.0
  Si  Si11  1  0.78082800  0.21984900  0.85076900  1.0
  Si  Si12  1  0.73598000  0.59364000  0.51481000  1.0
  Si  Si13  1  0.26411700  0.11971400  0.00261800  1.0

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