Mg2Si3

Traditional Materials TRA

MP-ID: mp-1073136 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073136

Elements

Sites

Density

2.4795

g/cm³

Volume

177.97

Å³

Cell a

9.0587

Cell b

9.0587

Cell c

5.8839

α Angle

75.27

β Angle

75.27

γ Angle

22.43

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
10.31	8.5820	4.5	(1,1,0)
15.59	5.6828	5.7	(0,0,1)
16.32	5.4302	5.3	(1,1,1)
22.50	3.9524	10.4	(2,2,1)
30.47	2.9338	1.1	(1,1,2)
31.00	2.8846	19.7	(1,0,-1)
31.49	2.8414	1.9	(0,0,2)
31.77	2.8163	4.1	(2,1,1)
32.99	2.7151	5.7	(2,2,2)
35.69	2.5160	48.8	(2,1,-1)
35.77	2.5102	12.8	(1,1,-2)
36.54	2.4591	100.0	(3,2,0)
37.04	2.4271	5.0	(3,2,1)
38.43	2.3422	60.2	(3,3,2)
38.74	2.3246	17.0	(3,3,-1)
40.03	2.2523	90.8	(1,0,2)
40.65	2.2193	7.3	(2,1,2)
40.93	2.2049	2.0	(4,4,1)
42.12	2.1455	6.3	(4,4,0)
42.23	2.1398	1.1	(1,0,-2)
42.47	2.1287	8.2	(2,2,-2)
44.44	2.0387	18.8	(4,3,1)
45.04	2.0128	11.1	(4,3,0)
45.92	1.9762	3.4	(4,4,2)

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Energy Properties

Formation Energy/atom

0.19361

eV/atom

Energy/atom

-3.71376

eV/atom

Energy above Hull

0.2588

eV/atom

Uncorrected Energy

-3.7564

eV/atom

Volume/atom

17.80

Å³

c/a Ratio

0.6495

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

0.000010

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

0.494

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjbpt aaadbvoh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073136

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073136, 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   9.05872674
_cell_length_b   9.05872674
_cell_length_c   5.88390300
_cell_angle_alpha   75.27003462
_cell_angle_beta   75.27003462
_cell_angle_gamma   22.43453618
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg4 Si6'
_cell_volume   177.96538738
_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  0.70027700  0.70027700  0.17931900  1.0
  Mg  Mg1  1  0.29972300  0.29972300  0.82068100  1.0
  Mg  Mg2  1  0.07842500  0.07842500  0.53537100  1.0
  Mg  Mg3  1  0.92157500  0.92157500  0.46462900  1.0
  Si  Si4  1  0.53783700  0.53783700  0.14927900  1.0
  Si  Si5  1  0.46216300  0.46216300  0.85072100  1.0
  Si  Si6  1  0.13076200  0.13076200  0.93889100  1.0
  Si  Si7  1  0.86923800  0.86923800  0.06110900  1.0
  Si  Si8  1  0.69924700  0.69924700  0.63289400  1.0
  Si  Si9  1  0.30075300  0.30075300  0.36710600  1.0

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