Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075240 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075240

Elements

Sites

Density

2.3896

g/cm³

Volume

257.47

Å³

Cell a

5.6842

Cell b

7.2016

Cell c

7.5047

α Angle

107.73

β Angle

102.14

γ Angle

109.99

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
13.23	6.6927	3.4	(0,0,1)
14.35	6.1737	5.7	(0,1,0)
15.02	5.8998	1.9	(0,1,-1)
17.28	5.1310	1.7	(1,-1,0)
18.03	4.9198	4.3	(1,0,-1)
21.61	4.1116	5.4	(1,-1,-1)
22.04	4.0336	7.7	(1,-1,1)
23.26	3.8237	4.7	(0,1,1)
24.52	3.6304	1.4	(0,1,-2)
24.53	3.6286	5.0	(1,1,-1)
25.71	3.4650	4.5	(1,0,1)
26.33	3.3844	15.0	(1,0,-2)
26.38	3.3786	4.4	(0,2,-1)
26.51	3.3622	1.3	(1,-2,0)
26.64	3.3464	3.4	(0,0,2)
27.06	3.2949	6.6	(1,-2,1)
27.41	3.2540	6.1	(1,1,0)
28.52	3.1295	3.0	(1,1,-2)
28.92	3.0869	3.8	(0,2,0)
30.30	2.9499	1.3	(0,2,-2)
31.63	2.8287	13.9	(1,-1,-2)
32.21	2.7792	1.1	(1,-2,-1)
32.22	2.7779	2.8	(1,-1,2)
32.24	2.7769	23.9	(2,-1,0)

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Energy Properties

Formation Energy/atom

0.17234

eV/atom

Energy/atom

-3.62661

eV/atom

Energy above Hull

0.2422

eV/atom

Uncorrected Energy

-3.6672

eV/atom

Volume/atom

18.39

Å³

c/a Ratio

1.3203

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0053

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

0.492

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjern aaadxcff

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075240

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075240, 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   5.68418700
_cell_length_b   7.20160403
_cell_length_c   7.50471648
_cell_angle_alpha   107.73185002
_cell_angle_beta   102.14139490
_cell_angle_gamma   109.98594913
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   257.46792365
_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  0.85244100  0.57348800  0.53694800  1.0
  Mg  Mg1  1  0.41147400  0.75754900  0.52072100  1.0
  Mg  Mg2  1  0.50114900  0.22509800  0.83310300  1.0
  Mg  Mg3  1  0.72493900  0.72630400  0.93436900  1.0
  Mg  Mg4  1  0.94174500  0.94394000  0.38417500  1.0
  Mg  Mg5  1  0.22413600  0.25095300  0.16578300  1.0
  Si  Si6  1  0.04604400  0.34820500  0.73845800  1.0
  Si  Si7  1  0.26906700  0.85815500  0.90647200  1.0
  Si  Si8  1  0.89729400  0.52736800  0.17600600  1.0
  Si  Si9  1  0.30391100  0.62276700  0.08718300  1.0
  Si  Si10  1  0.94846900  0.00420400  0.76849400  1.0
  Si  Si11  1  0.57133500  0.13639800  0.46444000  1.0
  Si  Si12  1  0.35533000  0.38466700  0.56112400  1.0
  Si  Si13  1  0.69913900  0.14117400  0.16944600  1.0

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