Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075025 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075025

Elements

Sites

Density

2.4039

g/cm³

Volume

255.94

Å³

Cell a

5.3530

Cell b

6.9715

Cell c

7.7806

α Angle

67.93

β Angle

72.69

γ Angle

79.18

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
12.68	6.9825	1.1	(0,0,1)
13.76	6.4367	2.2	(0,1,0)
15.21	5.8256	9.4	(0,1,1)
17.42	5.0916	6.7	(1,0,0)
18.84	4.7112	1.3	(1,0,1)
21.30	4.1714	3.4	(1,1,0)
21.74	4.0883	5.0	(0,1,-1)
23.19	3.8362	17.2	(1,-1,0)
24.06	3.6983	10.5	(1,0,-1)
24.51	3.6318	7.8	(0,1,2)
25.36	3.5117	4.8	(1,1,2)
25.51	3.4913	3.7	(0,0,2)
26.24	3.3963	12.6	(0,2,1)
26.33	3.3843	4.0	(1,-1,-1)
26.69	3.3405	2.3	(1,-1,1)
27.13	3.2870	4.2	(1,0,2)
28.33	3.1504	10.6	(1,2,1)
29.24	3.0544	6.0	(1,1,-1)
30.69	2.9128	2.2	(0,2,2)
30.70	2.9124	3.3	(1,2,2)
34.17	2.6241	88.4	(2,1,1)
34.21	2.6207	100.0	(1,-2,0)
34.35	2.6105	1.5	(2,0,1)
34.43	2.6045	24.2	(0,2,-1)

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Energy Properties

Formation Energy/atom

0.17741

eV/atom

Energy/atom

-3.62154

eV/atom

Energy above Hull

0.2472

eV/atom

Uncorrected Energy

-3.6621

eV/atom

Volume/atom

18.28

Å³

c/a Ratio

1.4535

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

0.488

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjeix aaaefkcg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075025

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075025, 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   5.35297100
_cell_length_b   6.97150184
_cell_length_c   7.78060517
_cell_angle_alpha   67.92700589
_cell_angle_beta   72.68827982
_cell_angle_gamma   79.17628078
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   255.93907882
_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  0.05549700  0.47998000  0.22110200  1.0
  Mg  Mg1  1  0.54150100  0.74441600  0.11674400  1.0
  Mg  Mg2  1  0.32306900  0.73455800  0.52380700  1.0
  Mg  Mg3  1  0.05655400  0.96203000  0.88717600  1.0
  Mg  Mg4  1  0.91160500  0.41741200  0.63421900  1.0
  Mg  Mg5  1  0.69726500  0.24405800  0.12954800  1.0
  Si  Si6  1  0.89162800  0.82921100  0.32885900  1.0
  Si  Si7  1  0.95335700  0.59705400  0.86898900  1.0
  Si  Si8  1  0.54049200  0.38561100  0.44774900  1.0
  Si  Si9  1  0.26595000  0.13689100  0.49054800  1.0
  Si  Si10  1  0.21144200  0.07730100  0.20471400  1.0
  Si  Si11  1  0.47748000  0.19333400  0.84166600  1.0
  Si  Si12  1  0.42288700  0.56488600  0.88054500  1.0
  Si  Si13  1  0.65783200  0.87998900  0.67772300  1.0

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