Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075203 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075203

Elements

Sites

Density

2.2744

g/cm³

Volume

270.51

Å³

Cell a

3.9496

Cell b

8.3671

Cell c

9.1496

α Angle

113.70

β Angle

101.18

γ Angle

90.16

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
10.81	8.1858	3.9	(0,0,1)
11.60	7.6305	25.4	(0,1,0)
12.19	7.2620	2.7	(0,1,-1)
18.87	4.7018	4.3	(0,1,1)
19.97	4.4457	2.6	(0,1,-2)
21.28	4.1757	13.4	(0,2,-1)
21.71	4.0929	3.4	(0,0,2)
23.05	3.8590	3.3	(1,0,0)
23.30	3.8182	4.2	(1,0,-1)
23.32	3.8152	16.6	(0,2,0)
24.52	3.6310	17.6	(0,2,-2)
24.90	3.5754	21.8	(1,-1,0)
24.99	3.5639	23.3	(1,1,-1)
26.81	3.3255	3.0	(1,1,0)
27.17	3.2826	4.2	(1,-1,-1)
27.27	3.2704	9.1	(1,-1,1)
27.57	3.2350	9.8	(1,0,1)
27.77	3.2127	8.6	(1,1,-2)
28.20	3.1641	12.9	(1,0,-2)
28.67	3.1137	7.7	(0,1,2)
29.61	3.0165	7.3	(0,2,1)
29.91	2.9870	3.3	(0,1,-3)
31.40	2.8488	28.8	(1,2,-1)
31.46	2.8438	32.0	(1,-2,0)

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Energy Properties

Formation Energy/atom

0.15571

eV/atom

Energy/atom

-3.64324

eV/atom

Energy above Hull

0.2255

eV/atom

Uncorrected Energy

-3.6838

eV/atom

Volume/atom

19.32

Å³

c/a Ratio

2.3166

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

0.503

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjepr aaadcbdj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075203

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075203, 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   3.94958900
_cell_length_b   8.36706169
_cell_length_c   9.14956923
_cell_angle_alpha   113.69959542
_cell_angle_beta   101.17877723
_cell_angle_gamma   90.15769767
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   270.51084353
_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  0.87717700  0.32297500  0.77323800  1.0
  Mg  Mg1  1  0.43355500  0.08841500  0.90262700  1.0
  Mg  Mg2  1  0.25763500  0.69730100  0.54078900  1.0
  Mg  Mg3  1  0.09258300  0.36649400  0.20538900  1.0
  Mg  Mg4  1  0.23117400  0.01239700  0.46224300  1.0
  Mg  Mg5  1  0.40596700  0.63747900  0.86272800  1.0
  Si  Si6  1  0.81716500  0.97188000  0.64792500  1.0
  Si  Si7  1  0.64193300  0.66488900  0.29795900  1.0
  Si  Si8  1  0.67966800  0.22545900  0.36811300  1.0
  Si  Si9  1  0.25696600  0.36642600  0.53188700  1.0
  Si  Si10  1  0.88273700  0.81659600  0.81107000  1.0
  Si  Si11  1  0.61141400  0.90526200  0.21366200  1.0
  Si  Si12  1  0.50405900  0.43794700  0.02489600  1.0
  Si  Si13  1  0.06114800  0.98636900  0.10411300  1.0

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