Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075355 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075355

Elements

Sites

Density

2.2105

g/cm³

Volume

278.34

Å³

Cell a

5.1662

Cell b

7.4368

Cell c

7.7499

α Angle

110.78

β Angle

90.98

γ Angle

90.04

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
12.22	7.2445	18.9	(0,0,1)
12.73	6.9529	40.0	(0,1,0)
14.18	6.2439	7.6	(0,1,-1)
17.17	5.1653	1.3	(1,0,0)
21.31	4.1692	5.1	(1,0,1)
21.35	4.1609	11.0	(1,-1,0)
21.51	4.1319	1.9	(1,1,0)
22.23	3.9987	50.2	(1,1,-1)
22.44	3.9615	27.2	(1,-1,1)
23.32	3.8146	7.6	(0,1,-2)
24.58	3.6223	12.0	(0,0,2)
25.62	3.4765	40.0	(0,2,0)
26.73	3.3351	57.8	(1,-1,-1)
27.15	3.2843	52.3	(1,1,1)
28.88	3.0917	2.8	(1,1,-2)
29.80	2.9977	2.1	(1,-2,1)
29.86	2.9920	33.3	(1,0,-2)
30.40	2.9401	29.7	(1,0,2)
30.90	2.8939	21.4	(1,-2,0)
31.11	2.8744	18.0	(1,2,0)
31.64	2.8276	6.3	(0,1,2)
32.27	2.7738	1.4	(0,2,1)
33.40	2.6831	62.8	(1,2,-2)
33.69	2.6607	100.0	(1,-2,2)

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Energy Properties

Formation Energy/atom

0.14702

eV/atom

Energy/atom

-3.65194

eV/atom

Energy above Hull

0.2168

eV/atom

Uncorrected Energy

-3.6925

eV/atom

Volume/atom

19.88

Å³

c/a Ratio

1.5001

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

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

0.509

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjevs aaaechic

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075355

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075355, 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   5.16623500
_cell_length_b   7.43683502
_cell_length_c   7.74988877
_cell_angle_alpha   110.77903488
_cell_angle_beta   90.98306570
_cell_angle_gamma   90.04219658
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   278.33847342
_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  0.26894500  0.29578200  0.55859300  1.0
  Mg  Mg1  1  0.76397500  0.16464800  0.27023900  1.0
  Mg  Mg2  1  0.50457500  0.41491000  0.97982800  1.0
  Mg  Mg3  1  0.24826100  0.87295500  0.22040400  1.0
  Mg  Mg4  1  0.75131900  0.59232600  0.60641500  1.0
  Mg  Mg5  1  0.99877400  0.03518600  0.84704100  1.0
  Si  Si6  1  0.07671800  0.52856800  0.31327500  1.0
  Si  Si7  1  0.77064200  0.72251200  0.22822400  1.0
  Si  Si8  1  0.77746900  0.24015000  0.65866800  1.0
  Si  Si9  1  0.26067000  0.66737500  0.84461400  1.0
  Si  Si10  1  0.26711400  0.22505800  0.17038800  1.0
  Si  Si11  1  0.27270800  0.75301800  0.57841900  1.0
  Si  Si12  1  0.60573600  0.92911500  0.50901700  1.0
  Si  Si13  1  0.68643500  0.81198100  0.96820700  1.0

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