Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075035 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075035

Elements

Sites

Density

2.3020

g/cm³

Volume

267.27

Å³

Cell a

5.8722

Cell b

7.1019

Cell c

7.6125

α Angle

111.88

β Angle

111.14

γ Angle

93.82

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
13.79	6.4230	14.9	(0,0,1)
14.79	5.9899	2.6	(0,1,-1)
16.62	5.3343	12.4	(1,0,-1)
16.64	5.3273	3.6	(1,0,0)
19.03	4.6639	5.7	(1,-1,0)
20.32	4.3696	10.4	(1,1,-1)
22.95	3.8754	3.5	(1,-1,-1)
23.41	3.7993	7.1	(0,1,1)
24.07	3.6969	6.5	(1,1,0)
24.18	3.6800	8.1	(1,-1,1)
25.17	3.5381	14.7	(0,1,-2)
25.22	3.5317	4.2	(0,2,-1)
25.75	3.4600	1.1	(1,0,-2)
25.79	3.4543	6.8	(1,0,1)
27.78	3.2115	10.9	(0,0,2)
27.84	3.2051	4.2	(0,2,0)
28.99	3.0805	5.1	(1,-2,0)
29.83	2.9950	16.2	(0,2,-2)
29.98	2.9808	2.7	(1,-2,1)
30.51	2.9296	5.6	(2,0,-1)
30.75	2.9077	17.3	(1,2,-1)
31.67	2.8256	26.9	(1,2,-2)
32.83	2.7281	17.2	(2,-1,-1)
32.99	2.7149	7.9	(1,-1,-2)

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Energy Properties

Formation Energy/atom

0.12319

eV/atom

Energy/atom

-3.67576

eV/atom

Energy above Hull

0.1930

eV/atom

Uncorrected Energy

-3.7163

eV/atom

Volume/atom

19.09

Å³

c/a Ratio

1.2964

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

0.524

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjejw aaadcacn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075035

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075035, 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   5.87218300
_cell_length_b   7.10191953
_cell_length_c   7.61252784
_cell_angle_alpha   111.87919266
_cell_angle_beta   111.13972337
_cell_angle_gamma   93.81697222
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   267.26902076
_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  0.73126100  0.49300500  0.05726100  1.0
  Mg  Mg1  1  0.32789600  0.78540300  0.06607500  1.0
  Mg  Mg2  1  0.74389600  0.29331600  0.37959100  1.0
  Mg  Mg3  1  0.73492400  0.66973300  0.75631600  1.0
  Mg  Mg4  1  0.93445700  0.94958700  0.53350100  1.0
  Mg  Mg5  1  0.16629300  0.21034600  0.06550900  1.0
  Si  Si6  1  0.28434500  0.45085800  0.68951300  1.0
  Si  Si7  1  0.89828200  0.93682600  0.15652400  1.0
  Si  Si8  1  0.50957100  0.62255500  0.35567800  1.0
  Si  Si9  1  0.14623800  0.59483800  0.43501100  1.0
  Si  Si10  1  0.32270800  0.15578200  0.42866400  1.0
  Si  Si11  1  0.43972200  0.92908200  0.59137500  1.0
  Si  Si12  1  0.95657700  0.34853400  0.77757700  1.0
  Si  Si13  1  0.55751900  0.06038500  0.96101500  1.0

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