Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075232 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075232

Elements

Sites

Density

2.3633

g/cm³

Volume

260.33

Å³

Cell a

6.0471

Cell b

6.2515

Cell c

7.7382

α Angle

101.72

β Angle

109.17

γ Angle

100.67

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
12.63	7.0077	13.1	(0,0,1)
15.04	5.8900	6.2	(0,1,0)
16.13	5.4961	1.6	(1,0,0)
16.28	5.4457	4.3	(1,0,-1)
16.68	5.3139	4.7	(0,1,-1)
18.85	4.7083	6.9	(1,-1,0)
21.68	4.0996	5.4	(1,-1,-1)
22.31	3.9852	7.0	(0,1,1)
22.77	3.9046	1.4	(1,1,-1)
24.08	3.6957	2.9	(1,0,1)
25.42	3.5038	2.0	(0,0,2)
25.62	3.4767	3.1	(0,1,-2)
27.22	3.2763	3.9	(1,1,-2)
30.08	2.9711	6.2	(2,0,-1)
30.26	2.9538	8.0	(1,-1,-2)
30.28	2.9519	15.8	(1,-2,0)
31.27	2.8601	23.9	(2,-1,-1)
31.93	2.8025	3.9	(1,-2,1)
31.97	2.7994	8.6	(2,-1,0)
32.58	2.7481	1.3	(2,0,0)
32.61	2.7458	20.5	(1,1,1)
32.89	2.7229	13.8	(2,0,-2)
33.26	2.6936	1.5	(0,1,2)
33.35	2.6870	8.0	(1,-1,2)

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Energy Properties

Formation Energy/atom

0.19348

eV/atom

Energy/atom

-3.60547

eV/atom

Energy above Hull

0.2633

eV/atom

Uncorrected Energy

-3.6460

eV/atom

Volume/atom

18.60

Å³

c/a Ratio

1.2797

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.478

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjequ aaaegbfq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075232

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075232, 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   6.04711600
_cell_length_b   6.25149869
_cell_length_c   7.73821165
_cell_angle_alpha   101.71829906
_cell_angle_beta   109.16754626
_cell_angle_gamma   100.66829253
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   260.33499081
_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  0.96318900  0.82594500  0.42186200  1.0
  Mg  Mg1  1  0.39397500  0.60042600  0.70821700  1.0
  Mg  Mg2  1  0.32373800  0.10138100  0.84162900  1.0
  Mg  Mg3  1  0.18718200  0.48902100  0.00690800  1.0
  Mg  Mg4  1  0.59210300  0.36550500  0.34090600  1.0
  Mg  Mg5  1  0.04683900  0.29317900  0.29246200  1.0
  Si  Si6  1  0.56933400  0.12227000  0.59710400  1.0
  Si  Si7  1  0.91496900  0.73151700  0.83115100  1.0
  Si  Si8  1  0.70000100  0.52898400  0.04239500  1.0
  Si  Si9  1  0.61784800  0.90913400  0.09211600  1.0
  Si  Si10  1  0.81407200  0.08964600  0.90274100  1.0
  Si  Si11  1  0.24271200  0.94030000  0.16032800  1.0
  Si  Si12  1  0.97854200  0.26189000  0.61570600  1.0
  Si  Si13  1  0.40211800  0.73426400  0.39320600  1.0

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