Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075310 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075310

Elements

Sites

Density

2.4814

g/cm³

Volume

247.95

Å³

Cell a

5.6600

Cell b

6.7341

Cell c

7.1451

α Angle

112.14

β Angle

89.95

γ Angle

99.82

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
13.41	6.6021	1.9	(0,0,1)
14.45	6.1312	3.4	(0,1,0)
15.51	5.7117	3.4	(0,1,-1)
19.47	4.5582	1.4	(1,-1,0)
20.14	4.4081	6.8	(1,0,-1)
21.59	4.1157	3.7	(1,0,1)
27.01	3.3011	2.1	(0,0,2)
29.59	3.0194	1.7	(1,-1,2)
30.35	2.9449	1.0	(1,1,1)
32.18	2.7818	7.5	(2,0,0)
32.49	2.7561	1.4	(1,0,2)
32.82	2.7290	4.5	(2,-1,0)
33.65	2.6638	1.0	(1,-2,2)
34.09	2.6298	1.8	(2,0,-1)
34.25	2.6180	1.8	(2,-1,1)
35.89	2.5020	2.8	(2,0,1)
36.74	2.4461	100.0	(0,2,1)
37.08	2.4246	1.7	(1,-1,-2)
37.50	2.3982	86.7	(2,1,-1)
37.53	2.3967	1.5	(1,-2,-1)
37.78	2.3809	87.1	(0,1,-3)
37.89	2.3743	1.7	(2,1,0)
38.76	2.3234	83.2	(2,-2,1)
39.54	2.2791	1.1	(2,-2,0)

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Energy Properties

Formation Energy/atom

0.22478

eV/atom

Energy/atom

-3.57418

eV/atom

Energy above Hull

0.2946

eV/atom

Uncorrected Energy

-3.6148

eV/atom

Volume/atom

17.71

Å³

c/a Ratio

1.2624

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

0.457

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjeto aaadxbmo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075310

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075310, 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   5.65997100
_cell_length_b   6.73405961
_cell_length_c   7.14506380
_cell_angle_alpha   112.14122435
_cell_angle_beta   89.95287273
_cell_angle_gamma   99.82274441
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   247.94904830
_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  0.77324000  0.67447600  0.29018400  1.0
  Mg  Mg1  1  0.10609300  0.85304800  0.04013900  1.0
  Mg  Mg2  1  0.49715300  0.54891300  0.60827100  1.0
  Mg  Mg3  1  0.63577300  0.11540900  0.45213800  1.0
  Mg  Mg4  1  0.21540400  0.42009700  0.91732500  1.0
  Mg  Mg5  1  0.89270300  0.98514800  0.74729000  1.0
  Si  Si6  1  0.01242200  0.54095100  0.56487100  1.0
  Si  Si7  1  0.13448100  0.11464500  0.46167200  1.0
  Si  Si8  1  0.27010800  0.70900300  0.35450000  1.0
  Si  Si9  1  0.99974200  0.26966200  0.20820400  1.0
  Si  Si10  1  0.60208900  0.85949500  0.01891400  1.0
  Si  Si11  1  0.69695800  0.38303600  0.88969400  1.0
  Si  Si12  1  0.40773400  0.01380000  0.78927700  1.0
  Si  Si13  1  0.50275900  0.25873500  0.15727100  1.0

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