Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075371 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075371

Elements

Sites

Density

2.3578

g/cm³

Volume

260.95

Å³

Cell a

5.6677

Cell b

7.9253

Cell c

7.5674

α Angle

59.14

β Angle

80.00

γ Angle

63.70

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
13.67	6.4800	6.5	(0,0,1)
14.10	6.2818	8.0	(0,1,1)
14.34	6.1781	2.2	(0,1,0)
17.37	5.1043	1.9	(1,1,0)
17.50	5.0688	10.0	(1,0,0)
18.13	4.8934	24.1	(1,1,1)
21.49	4.1345	1.6	(1,0,-1)
23.36	3.8084	2.2	(1,2,1)
25.07	3.5519	1.2	(0,2,1)
25.61	3.4788	1.2	(1,1,-1)
26.25	3.3949	6.8	(1,-1,-1)
26.78	3.3289	1.9	(1,2,0)
27.02	3.2994	1.0	(1,-1,0)
27.16	3.2832	3.7	(1,1,2)
27.53	3.2400	1.8	(0,0,2)
27.53	3.2396	7.5	(1,2,2)
28.42	3.1409	1.1	(0,2,2)
28.90	3.0891	13.5	(0,2,0)
31.73	2.8205	11.3	(1,0,-2)
32.07	2.7906	1.7	(2,1,0)
33.04	2.7114	8.4	(2,1,1)
33.09	2.7069	1.7	(2,2,1)
33.86	2.6476	11.4	(1,0,2)
34.09	2.6299	11.4	(1,-1,1)

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Energy Properties

Formation Energy/atom

0.18980

eV/atom

Energy/atom

-3.60915

eV/atom

Energy above Hull

0.2596

eV/atom

Uncorrected Energy

-3.6497

eV/atom

Volume/atom

18.64

Å³

c/a Ratio

1.3352

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.480

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjewe aaaefpsf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075371

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075371, 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   5.66770060
_cell_length_b   7.92531325
_cell_length_c   7.56738823
_cell_angle_alpha   59.13632382
_cell_angle_beta   79.99556903
_cell_angle_gamma   63.70251272
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   260.94757912
_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  0.38594300  0.51831300  0.31309900  1.0
  Mg  Mg1  1  0.80847200  0.73605400  0.11069000  1.0
  Mg  Mg2  1  0.42842900  0.99130400  0.69977400  1.0
  Mg  Mg3  1  0.86690300  0.94459000  0.35212100  1.0
  Mg  Mg4  1  0.83422700  0.45798100  0.96164900  1.0
  Mg  Mg5  1  0.79844400  0.17164600  0.84222100  1.0
  Si  Si6  1  0.97722500  0.87657300  0.72032400  1.0
  Si  Si7  1  0.39902900  0.73152800  0.54888900  1.0
  Si  Si8  1  0.91874500  0.27370300  0.40846000  1.0
  Si  Si9  1  0.33572000  0.14557900  0.26743100  1.0
  Si  Si10  1  0.32226800  0.50284700  0.93986900  1.0
  Si  Si11  1  0.27532300  0.37464000  0.72912100  1.0
  Si  Si12  1  0.88192500  0.52426800  0.51997900  1.0
  Si  Si13  1  0.26741600  0.99761300  0.08614100  1.0

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