Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075168 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075168

Elements

Sites

Density

2.3839

g/cm³

Volume

258.09

Å³

Cell a

4.1267

Cell b

8.1101

Cell c

8.4564

α Angle

109.09

β Angle

102.84

γ Angle

93.38

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
11.45	7.7251	11.5	(0,0,1)
13.19	6.7101	6.0	(0,1,-1)
19.05	4.6594	13.1	(0,1,1)
21.87	4.0638	4.7	(0,1,-2)
22.21	4.0026	6.0	(0,2,-1)
22.34	3.9787	2.6	(1,0,-1)
23.03	3.8626	2.2	(0,0,2)
25.67	3.4708	2.1	(1,-1,-1)
26.73	3.3351	1.4	(1,1,0)
27.11	3.2888	2.3	(1,-1,1)
27.71	3.2197	1.4	(1,0,1)
27.75	3.2143	2.9	(1,0,-2)
28.19	3.1657	3.5	(1,1,-2)
29.39	3.0393	3.0	(0,1,2)
29.65	3.0134	2.6	(0,2,1)
31.40	2.8490	9.4	(1,-2,1)
31.99	2.7977	3.3	(1,2,-1)
32.09	2.7890	11.2	(1,-1,-2)
32.94	2.7193	2.5	(1,1,1)
33.21	2.6979	5.3	(0,3,-1)
33.22	2.6965	36.9	(1,2,-2)
33.23	2.6957	2.5	(1,-2,-1)
34.44	2.6042	100.0	(1,-1,2)
34.84	2.5750	1.4	(0,0,3)

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Energy Properties

Formation Energy/atom

0.17405

eV/atom

Energy/atom

-3.62491

eV/atom

Energy above Hull

0.2439

eV/atom

Uncorrected Energy

-3.6655

eV/atom

Volume/atom

18.44

Å³

c/a Ratio

2.0492

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0021

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

0.491

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjeoo aaadwzsy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075168

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075168, 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   4.12668900
_cell_length_b   8.11005988
_cell_length_c   8.45642887
_cell_angle_alpha   109.08565828
_cell_angle_beta   102.84321995
_cell_angle_gamma   93.38349432
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   258.09095313
_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  0.01993000  0.30814400  0.82162900  1.0
  Mg  Mg1  1  0.59243200  0.13349700  0.98914700  1.0
  Mg  Mg2  1  0.92547200  0.61749400  0.52346500  1.0
  Mg  Mg3  1  0.21954100  0.33563300  0.26365800  1.0
  Mg  Mg4  1  0.35179600  0.02393100  0.56443300  1.0
  Mg  Mg5  1  0.50791500  0.73052500  0.85333100  1.0
  Si  Si6  1  0.39421200  0.70668600  0.33427200  1.0
  Si  Si7  1  0.60852800  0.49379300  0.10797400  1.0
  Si  Si8  1  0.40996300  0.38431700  0.61801500  1.0
  Si  Si9  1  0.81682300  0.25518700  0.46874600  1.0
  Si  Si10  1  0.98603900  0.94454400  0.78419700  1.0
  Si  Si11  1  0.71026100  0.95443900  0.26911800  1.0
  Si  Si12  1  0.06892200  0.64452600  0.04914500  1.0
  Si  Si13  1  0.14128700  0.96713500  0.09943100  1.0

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