Mg2Si3

Traditional Materials TRA

MP-ID: mp-1073227 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073227

Elements

Sites

Density

2.5672

g/cm³

Volume

171.88

Å³

Cell a

5.1927

Cell b

5.1927

Cell c

8.3064

α Angle

77.30

β Angle

77.30

γ Angle

52.33

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
10.99	8.0534	6.7	(0,0,1)
20.04	4.4310	2.3	(1,1,1)
21.76	4.0849	7.7	(1,0,0)
29.37	3.0409	2.1	(1,0,2)
33.23	2.6961	1.9	(1,1,-2)
33.38	2.6845	11.1	(0,0,3)
34.43	2.6050	13.9	(1,1,3)
35.11	2.5557	2.2	(2,1,1)
38.02	2.3669	63.3	(1,0,3)
38.09	2.3625	27.0	(2,1,2)
39.35	2.2897	55.1	(1,-1,0)
39.65	2.2734	100.0	(2,1,-1)
40.73	2.2155	19.8	(2,2,2)
43.21	2.0937	1.5	(1,1,-3)
44.00	2.0582	11.9	(2,1,3)
44.56	2.0335	1.2	(1,1,4)
45.03	2.0134	5.5	(0,0,4)
46.29	1.9614	2.3	(2,1,-2)
52.53	1.7421	5.8	(1,-1,3)
52.88	1.7315	5.7	(1,0,-4)
52.99	1.7280	1.7	(2,2,4)
53.26	1.7198	7.4	(2,0,3)
54.11	1.6948	7.1	(3,2,2)
54.23	1.6915	11.4	(1,1,-4)

Get direct link

Energy Properties

Formation Energy/atom

0.19016

eV/atom

Energy/atom

-3.71722

eV/atom

Energy above Hull

0.2553

eV/atom

Uncorrected Energy

-3.7598

eV/atom

Volume/atom

17.19

Å³

c/a Ratio

1.5996

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 · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.600

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.496

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjbrn aaadxire

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073227

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073227, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Mg2Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19268660
_cell_length_b   5.19268660
_cell_length_c   8.30644113
_cell_angle_alpha   77.30030991
_cell_angle_beta   77.30030991
_cell_angle_gamma   52.32830428
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg4 Si6'
_cell_volume   171.88153845
_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  0.16837100  0.16837100  0.96047500  1.0
  Mg  Mg1  1  0.83162900  0.83162900  0.03952500  1.0
  Mg  Mg2  1  0.04812900  0.04812900  0.65688200  1.0
  Mg  Mg3  1  0.95187100  0.95187100  0.34311800  1.0
  Si  Si4  1  0.36881900  0.36881900  0.58738300  1.0
  Si  Si5  1  0.27171900  0.27171900  0.32229300  1.0
  Si  Si6  1  0.72828100  0.72828100  0.67770700  1.0
  Si  Si7  1  0.63118100  0.63118100  0.41261700  1.0
  Si  Si8  1  0.47972000  0.47972000  0.85643200  1.0
  Si  Si9  1  0.52028000  0.52028000  0.14356800  1.0

Get direct link