Mg2Si3

Traditional Materials TRA

MP-ID: mp-1073193 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073193

Elements

Sites

Density

2.4760

g/cm³

Volume

178.22

Å³

Cell a

5.2966

Cell b

5.2966

Cell c

9.1760

α Angle

68.27

β Angle

68.27

γ Angle

49.29

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
10.56	8.3803	17.1	(0,0,1)
18.58	4.7748	10.8	(1,1,1)
22.52	3.9474	14.5	(1,0,0)
26.45	3.3694	3.5	(1,1,-1)
28.08	3.1779	4.5	(1,0,2)
30.11	2.9676	5.8	(1,1,3)
32.04	2.7934	3.8	(0,0,3)
33.93	2.6422	66.3	(1,0,-2)
34.59	2.5931	48.3	(2,1,1)
35.09	2.5573	6.3	(1,1,-2)
35.72	2.5137	11.4	(2,1,2)
35.82	2.5066	95.0	(1,0,3)
36.80	2.4424	6.2	(2,1,0)
37.68	2.3874	26.2	(2,2,2)
37.85	2.3773	8.4	(2,2,1)
39.39	2.2875	9.5	(1,1,4)
39.94	2.2571	57.7	(2,1,3)
40.86	2.2088	87.1	(1,-1,0)
41.06	2.1983	3.0	(2,2,0)
41.89	2.1564	100.0	(2,1,-1)
43.18	2.0951	18.1	(0,0,4)
45.23	2.0047	1.6	(2,0,1)
46.09	1.9692	25.3	(2,2,4)
46.56	1.9507	3.3	(2,1,4)

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Energy Properties

Formation Energy/atom

0.11522

eV/atom

Energy/atom

-3.79216

eV/atom

Energy above Hull

0.1804

eV/atom

Uncorrected Energy

-3.8348

eV/atom

Volume/atom

17.82

Å³

c/a Ratio

1.7324

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.600

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.546

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjbpx aaadzzqz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073193

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073193, 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_Mg2Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29659768
_cell_length_b   5.29659768
_cell_length_c   9.17601836
_cell_angle_alpha   68.27022967
_cell_angle_beta   68.27022967
_cell_angle_gamma   49.29320001
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg4 Si6'
_cell_volume   178.21841081
_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  0.32259200  0.32259200  0.59505800  1.0
  Mg  Mg1  1  0.67740800  0.67740800  0.40494200  1.0
  Mg  Mg2  1  0.51267600  0.51267600  0.81944100  1.0
  Mg  Mg3  1  0.48732400  0.48732400  0.18055900  1.0
  Si  Si4  1  0.14223500  0.14223500  0.93861600  1.0
  Si  Si5  1  0.21049300  0.21049300  0.16046400  1.0
  Si  Si6  1  0.78950700  0.78950700  0.83953600  1.0
  Si  Si7  1  0.85776500  0.85776500  0.06138400  1.0
  Si  Si8  1  0.03527600  0.03527600  0.61461400  1.0
  Si  Si9  1  0.96472400  0.96472400  0.38538600  1.0

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