Mg3Si4

Traditional Materials TRA

MP-ID: mp-1100448 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1100448

Elements

Sites

Density

2.3584

g/cm³

Volume

260.88

Å³

Cell a

4.7364

Cell b

7.1435

Cell c

8.1510

α Angle

107.71

β Angle

91.63

γ Angle

95.76

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
11.42	7.7497	7.4	(0,0,1)
13.10	6.7602	7.0	(0,1,0)
14.49	6.1146	1.8	(0,1,-1)
18.87	4.7034	1.3	(1,0,0)
19.92	4.4580	3.8	(0,1,1)
21.48	4.1365	3.3	(1,0,-1)
21.75	4.0863	4.9	(1,-1,0)
22.65	3.9250	16.2	(0,1,-2)
22.72	3.9143	3.7	(1,0,1)
22.95	3.8749	16.9	(0,0,2)
23.22	3.8302	8.6	(1,-1,1)
24.26	3.6690	1.5	(1,1,0)
24.50	3.6337	3.0	(1,1,-1)
25.29	3.5222	1.1	(0,2,-1)
25.96	3.4317	4.2	(1,-1,-1)
26.37	3.3801	4.8	(0,2,0)
28.93	3.0863	7.8	(1,0,-2)
29.09	3.0696	2.5	(1,1,1)
29.59	3.0187	3.4	(1,-1,2)
29.70	3.0084	2.3	(1,1,-2)
29.91	2.9873	8.6	(0,1,2)
30.29	2.9511	3.6	(1,-2,1)
30.76	2.9070	38.2	(1,-2,0)
30.80	2.9034	5.0	(1,0,2)

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Energy Properties

Formation Energy/atom

0.17046

eV/atom

Energy/atom

-3.62849

eV/atom

Energy above Hull

0.2403

eV/atom

Uncorrected Energy

-3.6691

eV/atom

Volume/atom

18.63

Å³

c/a Ratio

1.7209

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

0.493

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (1)

aaaefyad

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1100448

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1100448, 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   4.73636400
_cell_length_b   7.14345379
_cell_length_c   8.15098024
_cell_angle_alpha   107.70938629
_cell_angle_beta   91.62765918
_cell_angle_gamma   95.75757131
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   260.88061826
_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  0.15482400  0.93713900  0.56957400  1.0
  Mg  Mg1  1  0.66156200  0.61334600  0.59968100  1.0
  Mg  Mg2  1  0.64701900  0.59679900  0.98066400  1.0
  Mg  Mg3  1  0.24529200  0.22283900  0.94943400  1.0
  Mg  Mg4  1  0.75387600  0.29033600  0.20665600  1.0
  Mg  Mg5  1  0.15900300  0.91865100  0.18674700  1.0
  Si  Si6  1  0.12110800  0.45236100  0.72582800  1.0
  Si  Si7  1  0.72961500  0.21892900  0.77509800  1.0
  Si  Si8  1  0.67478900  0.79153700  0.33906600  1.0
  Si  Si9  1  0.29456500  0.51355900  0.25572800  1.0
  Si  Si10  1  0.21739900  0.80427200  0.84316400  1.0
  Si  Si11  1  0.22060500  0.29229300  0.43264400  1.0
  Si  Si12  1  0.63662100  0.13672600  0.47126300  1.0
  Si  Si13  1  0.73701300  0.95766100  0.91107900  1.0

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