Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075456 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075456

Elements

Sites

Density

2.3535

g/cm³

Volume

261.42

Å³

Cell a

3.9348

Cell b

8.0166

Cell c

9.9593

α Angle

62.08

β Angle

77.58

γ Angle

70.80

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
10.08	8.7760	24.9	(0,0,1)
12.53	7.0652	4.8	(0,1,1)
12.96	6.8311	6.7	(0,1,0)
20.24	4.3880	25.6	(0,0,2)
23.53	3.7812	2.2	(0,2,1)
24.01	3.7059	1.4	(1,0,0)
24.10	3.6922	1.3	(1,1,0)
25.21	3.5326	5.7	(0,2,2)
25.40	3.5073	5.6	(1,0,1)
26.37	3.3802	1.1	(1,1,2)
26.79	3.3277	3.2	(1,0,-1)
27.71	3.2195	2.9	(1,2,1)
28.53	3.1292	1.1	(0,1,-2)
28.53	3.1287	2.5	(1,2,2)
28.96	3.0828	1.7	(1,1,-1)
30.33	2.9471	1.5	(1,-1,0)
30.48	2.9324	1.6	(0,2,3)
30.55	2.9266	6.3	(1,2,0)
30.56	2.9254	7.2	(0,0,3)
30.74	2.9081	2.1	(1,-1,-1)
31.95	2.8010	15.1	(0,2,-1)
32.73	2.7363	8.0	(1,1,3)
32.75	2.7343	7.9	(1,0,-2)
32.76	2.7337	100.0	(1,2,3)

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Energy Properties

Formation Energy/atom

0.25408

eV/atom

Energy/atom

-3.54488

eV/atom

Energy above Hull

0.3239

eV/atom

Uncorrected Energy

-3.5855

eV/atom

Volume/atom

18.67

Å³

c/a Ratio

2.5311

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0151

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

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

0.453

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjezl aaadwzvb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075456

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075456, 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   3.93475179
_cell_length_b   8.01656725
_cell_length_c   9.95926914
_cell_angle_alpha   62.07569121
_cell_angle_beta   77.57593865
_cell_angle_gamma   70.79765280
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   261.42283448
_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  0.16842700  0.34690600  0.50919100  1.0
  Mg  Mg1  1  0.64665400  0.18516800  0.76277200  1.0
  Mg  Mg2  1  0.24848300  0.58008900  0.97413200  1.0
  Mg  Mg3  1  0.95170100  0.27215700  0.97675100  1.0
  Mg  Mg4  1  0.91510100  0.00594200  0.51695600  1.0
  Mg  Mg5  1  0.57268900  0.85423800  0.03272300  1.0
  Si  Si6  1  0.78264200  0.64145500  0.73617600  1.0
  Si  Si7  1  0.39212800  0.56893000  0.62332200  1.0
  Si  Si8  1  0.74475100  0.42542400  0.25808600  1.0
  Si  Si9  1  0.39122500  0.22143000  0.24051800  1.0
  Si  Si10  1  0.33362100  0.94663900  0.74015200  1.0
  Si  Si11  1  0.62704700  0.81778000  0.39328000  1.0
  Si  Si12  1  0.10189100  0.65894000  0.24557000  1.0
  Si  Si13  1  0.13019800  0.97475300  0.23708200  1.0

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