Mg3Si4

Traditional Materials TRA

MP-ID: mp-1074960 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1074960

Elements

Sites

Density

2.4480

g/cm³

Volume

251.33

Å³

Cell a

5.2282

Cell b

7.3470

Cell c

7.4733

α Angle

114.12

β Angle

99.11

γ Angle

98.57

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
13.59	6.5145	22.0	(0,1,0)
14.24	6.2178	7.6	(0,1,-1)
17.69	5.0150	3.5	(1,0,0)
19.44	4.5662	13.4	(1,0,-1)
19.61	4.5265	13.4	(1,-1,0)
22.76	3.9071	10.3	(1,1,-1)
22.80	3.8999	1.2	(1,-1,1)
23.01	3.8651	27.5	(0,1,1)
24.19	3.6798	3.4	(0,1,-2)
24.54	3.6269	1.9	(0,2,-1)
24.74	3.5981	5.0	(1,0,1)
26.95	3.3084	3.7	(0,0,2)
28.05	3.1806	2.5	(1,1,-2)
28.48	3.1335	1.4	(1,0,-2)
32.07	2.7910	2.7	(1,-1,2)
32.30	2.7716	3.0	(1,2,-1)
33.02	2.7130	2.6	(1,1,1)
33.90	2.6446	34.3	(1,2,-2)
33.96	2.6401	40.8	(1,-2,2)
34.98	2.5653	79.9	(1,-1,-2)
35.05	2.5598	1.8	(2,0,-1)
35.17	2.5518	14.7	(2,-1,0)
35.25	2.5461	49.2	(1,-2,-1)
35.45	2.5319	45.3	(0,1,2)

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Energy Properties

Formation Energy/atom

0.15460

eV/atom

Energy/atom

-3.64436

eV/atom

Energy above Hull

0.2244

eV/atom

Uncorrected Energy

-3.6849

eV/atom

Volume/atom

17.95

Å³

c/a Ratio

1.4294

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0055

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

0.504

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjegm aaadxduz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074960

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1074960, 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   5.22820100
_cell_length_b   7.34703469
_cell_length_c   7.47332205
_cell_angle_alpha   114.11528146
_cell_angle_beta   99.10943258
_cell_angle_gamma   98.57134418
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   251.32527943
_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  0.62629600  0.02262400  0.43447300  1.0
  Mg  Mg1  1  0.11714100  0.82936500  0.62274200  1.0
  Mg  Mg2  1  0.41893200  0.65962300  0.90880700  1.0
  Mg  Mg3  1  0.10720300  0.26401300  0.96469000  1.0
  Mg  Mg4  1  0.46047500  0.47037800  0.45860300  1.0
  Mg  Mg5  1  0.02401600  0.92898400  0.13133800  1.0
  Si  Si6  1  0.57769700  0.26464300  0.84089100  1.0
  Si  Si7  1  0.67509300  0.92583700  0.77723100  1.0
  Si  Si8  1  0.24852800  0.65721000  0.24647500  1.0
  Si  Si9  1  0.72101400  0.59968400  0.19635300  1.0
  Si  Si10  1  0.92039500  0.46217900  0.68802300  1.0
  Si  Si11  1  0.90385600  0.37052900  0.32371000  1.0
  Si  Si12  1  0.18652200  0.20208600  0.57201500  1.0
  Si  Si13  1  0.51291500  0.08923500  0.08129000  1.0

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