Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075198 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075198

Elements

Sites

Density

2.3114

g/cm³

Volume

266.18

Å³

Cell a

5.9861

Cell b

6.8758

Cell c

7.6350

α Angle

109.20

β Angle

110.89

γ Angle

97.45

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
13.58	6.5221	5.7	(0,0,1)
14.21	6.2338	2.4	(0,1,0)
15.17	5.8398	10.1	(0,1,-1)
16.31	5.4354	17.4	(1,0,-1)
16.51	5.3691	4.2	(1,0,0)
18.55	4.7838	17.4	(1,-1,0)
21.10	4.2112	4.6	(1,1,-1)
22.27	3.9912	12.5	(1,-1,-1)
23.39	3.8025	3.8	(0,1,1)
23.82	3.7362	2.9	(1,-1,1)
24.73	3.6003	1.1	(1,1,0)
25.18	3.5371	2.7	(0,1,-2)
25.19	3.5350	4.1	(1,0,-2)
25.59	3.4805	5.4	(1,0,1)
25.61	3.4785	3.1	(1,1,-2)
26.23	3.3981	16.9	(0,2,-1)
27.35	3.2611	3.8	(0,0,2)
28.64	3.1169	5.0	(0,2,0)
29.93	2.9855	2.6	(1,-2,1)
30.12	2.9674	1.1	(2,0,-1)
30.62	2.9199	26.5	(0,2,-2)
31.73	2.8198	1.4	(2,-1,-1)
32.41	2.7625	17.0	(2,-1,0)
32.96	2.7177	2.5	(2,0,-2)

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Energy Properties

Formation Energy/atom

0.22180

eV/atom

Energy/atom

-3.57716

eV/atom

Energy above Hull

0.2916

eV/atom

Uncorrected Energy

-3.6177

eV/atom

Volume/atom

19.01

Å³

c/a Ratio

1.2754

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

0.459

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjepp aaadaygh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075198

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075198, 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   5.98611300
_cell_length_b   6.87578495
_cell_length_c   7.63495173
_cell_angle_alpha   109.20011650
_cell_angle_beta   110.89067882
_cell_angle_gamma   97.45104406
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   266.17817314
_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  0.26515000  0.85325200  0.40133900  1.0
  Mg  Mg1  1  0.63641900  0.82090700  0.12796700  1.0
  Mg  Mg2  1  0.13676800  0.64502800  0.68930600  1.0
  Mg  Mg3  1  0.11541200  0.24681500  0.34993400  1.0
  Mg  Mg4  1  0.22816000  0.42216200  0.06418000  1.0
  Mg  Mg5  1  0.77036000  0.00406000  0.83150700  1.0
  Si  Si6  1  0.56294900  0.53685500  0.65515000  1.0
  Si  Si7  1  0.62123800  0.24484800  0.39413600  1.0
  Si  Si8  1  0.66840000  0.68134400  0.42862200  1.0
  Si  Si9  1  0.74500200  0.39800800  0.17410900  1.0
  Si  Si10  1  0.94995600  0.67746000  0.97215000  1.0
  Si  Si11  1  0.37008700  0.14538600  0.81211800  1.0
  Si  Si12  1  0.91606500  0.05824700  0.54984400  1.0
  Si  Si13  1  0.26051300  0.01203500  0.04940500  1.0

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