Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075315 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075315

Elements

Sites

Density

2.3554

g/cm³

Volume

261.21

Å³

Cell a

5.8419

Cell b

7.5898

Cell c

7.3567

α Angle

111.07

β Angle

106.80

γ Angle

106.97

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
13.95	6.3489	5.6	(0,1,0)
14.38	6.1594	11.3	(0,0,1)
14.38	6.1581	34.2	(0,1,-1)
17.00	5.2164	10.2	(1,-1,0)
17.18	5.1605	1.6	(1,0,-1)
21.64	4.1060	5.5	(1,-1,-1)
22.74	3.9101	2.7	(1,1,-1)
23.00	3.8661	5.7	(1,-1,1)
24.54	3.6282	23.9	(0,1,1)
24.54	3.6274	9.4	(0,2,-1)
25.29	3.5213	4.6	(0,1,-2)
25.72	3.4641	18.9	(1,-2,0)
26.45	3.3704	7.9	(1,0,-2)
26.55	3.3579	15.8	(1,-2,1)
26.91	3.3133	20.4	(1,1,-2)
27.11	3.2891	12.5	(1,1,0)
27.45	3.2489	10.5	(1,0,1)
28.11	3.1744	15.6	(0,2,0)
29.00	3.0791	7.9	(0,2,-2)
31.27	2.8602	23.0	(2,-1,-1)
32.05	2.7922	11.0	(2,-1,0)
32.06	2.7916	50.3	(2,0,-1)
32.37	2.7661	18.8	(1,-2,-1)
32.86	2.7258	92.0	(1,-1,-2)

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Energy Properties

Formation Energy/atom

0.14315

eV/atom

Energy/atom

-3.65581

eV/atom

Energy above Hull

0.2130

eV/atom

Uncorrected Energy

-3.6964

eV/atom

Volume/atom

18.66

Å³

c/a Ratio

1.2593

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

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

0.511

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjetw aaaefyuf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075315

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075315, 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   5.84185328
_cell_length_b   7.58982549
_cell_length_c   7.35665022
_cell_angle_alpha   111.07413824
_cell_angle_beta   106.80041191
_cell_angle_gamma   106.97248978
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   261.20619790
_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  0.17815600  0.55651500  0.47231900  1.0
  Mg  Mg1  1  0.56515500  0.53224900  0.22308400  1.0
  Mg  Mg2  1  0.49793300  0.11118400  0.82421300  1.0
  Mg  Mg3  1  0.34882700  0.10832900  0.22796600  1.0
  Mg  Mg4  1  0.97438800  0.58398400  0.01637600  1.0
  Mg  Mg5  1  0.91375800  0.87181300  0.72887200  1.0
  Si  Si6  1  0.87425800  0.23036700  0.57469500  1.0
  Si  Si7  1  0.85509000  0.05548900  0.21840300  1.0
  Si  Si8  1  0.07197200  0.88921900  0.41007500  1.0
  Si  Si9  1  0.48955100  0.87793800  0.40953400  1.0
  Si  Si10  1  0.02961900  0.24809800  0.04673800  1.0
  Si  Si11  1  0.37544900  0.43457000  0.78228000  1.0
  Si  Si12  1  0.66843300  0.46725600  0.59717400  1.0
  Si  Si13  1  0.41095300  0.78632800  0.96807200  1.0

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