Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075009 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075009

Elements

Sites

Density

2.3101

g/cm³

Volume

266.33

Å³

Cell a

4.5048

Cell b

7.8993

Cell c

7.9221

α Angle

99.41

β Angle

104.85

γ Angle

95.04

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
11.46	7.7206	40.7	(0,1,0)
14.78	5.9942	1.1	(0,1,-1)
20.73	4.2851	2.4	(1,0,-1)
22.20	4.0050	13.7	(1,-1,0)
23.04	3.8603	8.8	(0,2,0)
23.79	3.7398	2.9	(0,2,-1)
24.00	3.7078	18.6	(1,1,-1)
24.26	3.6683	25.0	(0,1,-2)
24.98	3.5652	3.2	(1,1,0)
26.51	3.3627	6.4	(1,0,1)
27.95	3.1921	7.4	(0,2,1)
28.36	3.1473	19.7	(0,1,2)
28.54	3.1275	4.1	(1,1,-2)
28.86	3.0933	22.1	(1,-2,0)
29.81	2.9971	4.8	(0,2,-2)
29.98	2.9809	36.8	(1,-1,-2)
30.79	2.9043	3.5	(1,-2,-1)
30.98	2.8863	6.9	(1,1,1)
31.58	2.8333	20.7	(1,2,-1)
31.75	2.8184	3.3	(1,-2,1)
33.18	2.7001	3.1	(1,2,0)
34.43	2.6046	17.9	(1,2,-2)
34.59	2.5930	19.1	(0,3,-1)
35.20	2.5494	32.6	(1,-1,2)

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Energy Properties

Formation Energy/atom

0.14644

eV/atom

Energy/atom

-3.65251

eV/atom

Energy above Hull

0.2163

eV/atom

Uncorrected Energy

-3.6931

eV/atom

Volume/atom

19.02

Å³

c/a Ratio

1.7586

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

0.509

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjesr aaadeeyq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075009

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075009, 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   4.50479300
_cell_length_b   7.89925580
_cell_length_c   7.92207556
_cell_angle_alpha   99.40944646
_cell_angle_beta   104.84627548
_cell_angle_gamma   95.03539031
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   266.32948037
_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  0.68576700  0.80748900  0.39454300  1.0
  Mg  Mg1  1  0.35944000  0.87688700  0.70223000  1.0
  Mg  Mg2  1  0.46355600  0.61849800  0.96600200  1.0
  Mg  Mg3  1  0.07650800  0.29723000  0.03736900  1.0
  Mg  Mg4  1  0.32619000  0.47142300  0.48810500  1.0
  Mg  Mg5  1  0.03052100  0.91375500  0.06605100  1.0
  Si  Si6  1  0.91849600  0.39315800  0.72471100  1.0
  Si  Si7  1  0.42658200  0.25295100  0.76136600  1.0
  Si  Si8  1  0.05715200  0.63189800  0.22053500  1.0
  Si  Si9  1  0.68105600  0.39376700  0.23425000  1.0
  Si  Si10  1  0.84918100  0.69239500  0.72767900  1.0
  Si  Si11  1  0.79987300  0.20781400  0.44285400  1.0
  Si  Si12  1  0.28208900  0.07995200  0.45545100  1.0
  Si  Si13  1  0.54352200  0.10924400  0.02552200  1.0

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