Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075341 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075341

Elements

Sites

Density

2.3005

g/cm³

Volume

267.45

Å³

Cell a

4.8677

Cell b

7.8542

Cell c

8.0885

α Angle

63.79

β Angle

81.52

γ Angle

74.71

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
12.20	7.2520	4.4	(0,0,1)
12.89	6.8679	2.2	(0,1,0)
13.50	6.5567	3.4	(0,1,1)
18.91	4.6924	12.5	(1,0,0)
20.38	4.3567	2.2	(1,1,1)
20.39	4.3547	27.9	(1,1,0)
21.24	4.1823	10.1	(0,1,-1)
22.19	4.0057	3.7	(1,0,1)
22.94	3.8767	8.4	(1,0,-1)
24.55	3.6260	5.8	(0,0,2)
25.27	3.5245	11.5	(1,-1,0)
25.93	3.4366	22.4	(1,-1,-1)
25.95	3.4339	4.6	(0,2,0)
26.84	3.3211	5.4	(1,1,2)
26.87	3.3184	3.4	(1,1,-1)
27.20	3.2783	2.8	(0,2,2)
28.57	3.1242	7.5	(1,2,0)
29.14	3.0646	4.4	(1,2,2)
30.22	2.9571	23.4	(1,-1,1)
30.61	2.9203	47.9	(1,0,2)
31.72	2.8206	20.6	(1,0,-2)
31.88	2.8075	18.3	(1,-1,-2)
32.43	2.7611	66.7	(0,1,-2)
33.25	2.6946	6.5	(0,2,-1)

Get direct link

Energy Properties

Formation Energy/atom

0.17494

eV/atom

Energy/atom

-3.62402

eV/atom

Energy above Hull

0.2448

eV/atom

Uncorrected Energy

-3.6646

eV/atom

Volume/atom

19.10

Å³

c/a Ratio

1.6617

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

0.490

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjeve aaadboly

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075341

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075341, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Mg3Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86768400
_cell_length_b   7.85423206
_cell_length_c   8.08853372
_cell_angle_alpha   63.78699832
_cell_angle_beta   81.51601737
_cell_angle_gamma   74.71092943
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   267.44579824
_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  0.21186700  0.16196000  0.28180900  1.0
  Mg  Mg1  1  0.58377800  0.23499400  0.87642300  1.0
  Mg  Mg2  1  0.73075900  0.61901300  0.54254400  1.0
  Mg  Mg3  1  0.23572900  0.73876300  0.27896500  1.0
  Mg  Mg4  1  0.62747900  0.44085900  0.15636500  1.0
  Mg  Mg5  1  0.25815000  0.96617700  0.80565400  1.0
  Si  Si6  1  0.18579800  0.68709600  0.68623700  1.0
  Si  Si7  1  0.77164100  0.01895700  0.26037700  1.0
  Si  Si8  1  0.79452400  0.26355700  0.52263700  1.0
  Si  Si9  1  0.25385600  0.35375200  0.50535700  1.0
  Si  Si10  1  0.02581300  0.38899200  0.88433200  1.0
  Si  Si11  1  0.10743900  0.60091700  0.02072900  1.0
  Si  Si12  1  0.75287700  0.94009900  0.59582600  1.0
  Si  Si13  1  0.71349100  0.83831700  0.08263500  1.0

Get direct link