Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075337 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075337

Elements

Sites

Density

2.3100

g/cm³

Volume

266.35

Å³

Cell a

3.9447

Cell b

8.2527

Cell c

9.0023

α Angle

110.62

β Angle

99.94

γ Angle

95.38

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
10.77	8.2177	3.1	(0,0,1)
11.62	7.6145	1.7	(0,1,0)
12.53	7.0626	14.5	(0,1,-1)
18.63	4.7640	33.8	(0,1,1)
20.34	4.3658	1.5	(0,1,-2)
21.63	4.1089	12.1	(0,0,2)
21.73	4.0899	13.7	(0,2,-1)
23.36	3.8086	2.1	(1,0,-1)
23.36	3.8073	6.6	(0,2,0)
25.22	3.5313	5.8	(0,2,-2)
26.08	3.4164	11.7	(1,1,-1)
26.24	3.3962	11.8	(1,-1,-1)
26.85	3.3200	2.9	(1,-1,1)
27.77	3.2125	17.7	(1,1,0)
27.78	3.2111	3.8	(1,0,1)
28.13	3.1727	2.8	(1,0,-2)
28.29	3.1545	3.8	(0,1,2)
28.80	3.0998	27.0	(1,1,-2)
29.33	3.0456	16.3	(0,2,1)
30.19	2.9598	1.7	(1,-2,0)
30.24	2.9553	31.9	(0,1,-3)
30.84	2.8993	6.4	(1,-2,1)
32.16	2.7831	29.3	(1,-1,-2)
32.30	2.7712	27.5	(0,2,-3)

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Energy Properties

Formation Energy/atom

0.18496

eV/atom

Energy/atom

-3.61399

eV/atom

Energy above Hull

0.2548

eV/atom

Uncorrected Energy

-3.6546

eV/atom

Volume/atom

19.02

Å³

c/a Ratio

2.2821

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

0.483

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjeuq aaadawzf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075337

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075337, 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   3.94472100
_cell_length_b   8.25268100
_cell_length_c   9.00229735
_cell_angle_alpha   110.62254698
_cell_angle_beta   99.93878710
_cell_angle_gamma   95.38095607
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   266.34529527
_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  0.71345200  0.58752900  0.51596000  1.0
  Mg  Mg1  1  0.33449900  0.87237200  0.75480700  1.0
  Mg  Mg2  1  0.44776300  0.34711600  0.93482300  1.0
  Mg  Mg3  1  0.00132000  0.66451000  0.97108900  1.0
  Mg  Mg4  1  0.11790700  0.08488100  0.49619000  1.0
  Mg  Mg5  1  0.04175200  0.37629300  0.22312500  1.0
  Si  Si6  1  0.76065900  0.33242200  0.66260800  1.0
  Si  Si7  1  0.31897800  0.52321100  0.72251600  1.0
  Si  Si8  1  0.19382600  0.74752800  0.39507400  1.0
  Si  Si9  1  0.60294200  0.66636500  0.21229700  1.0
  Si  Si10  1  0.87447600  0.11535500  0.80817200  1.0
  Si  Si11  1  0.65770800  0.93763400  0.15783300  1.0
  Si  Si12  1  0.55088300  0.21458700  0.33768500  1.0
  Si  Si13  1  0.13061300  0.03030800  0.05448800  1.0

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