Mg2Si3

Traditional Materials TRA

MP-ID: mp-1073083 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073083

Elements

Sites

Density

2.4649

g/cm³

Volume

179.01

Å³

Cell a

6.1032

Cell b

6.1032

Cell c

8.4335

α Angle

72.65

β Angle

72.65

γ Angle

36.89

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
16.13	5.4962	4.1	(1,1,0)
22.21	4.0030	4.2	(0,0,2)
23.01	3.8652	14.6	(1,1,2)
24.43	3.6437	11.7	(1,0,0)
25.79	3.4549	3.5	(1,0,1)
27.94	3.1933	3.7	(1,0,-1)
30.90	2.8935	7.3	(2,2,1)
32.58	2.7481	2.8	(2,2,0)
33.00	2.7147	13.3	(2,1,1)
33.24	2.6951	4.1	(2,2,2)
33.58	2.6687	13.2	(0,0,3)
33.72	2.6582	100.0	(2,1,0)
34.98	2.5648	64.7	(1,0,-2)
36.05	2.4917	80.0	(2,1,2)
38.02	2.3665	60.4	(2,1,-1)
38.96	2.3118	36.0	(2,2,3)
39.73	2.2686	72.5	(1,0,3)
42.03	2.1498	11.9	(1,1,-3)
42.96	2.1055	38.6	(1,1,4)
44.10	2.0534	5.0	(1,0,-3)
45.04	2.0129	20.9	(2,1,-2)
45.53	1.9922	37.0	(2,2,-2)
45.71	1.9849	27.2	(3,2,1)
46.76	1.9429	12.8	(3,2,2)

Get direct link

Energy Properties

Formation Energy/atom

0.17350

eV/atom

Energy/atom

-3.73388

eV/atom

Energy above Hull

0.2387

eV/atom

Uncorrected Energy

-3.7765

eV/atom

Volume/atom

17.90

Å³

c/a Ratio

1.3818

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0133

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

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

0.508

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjblk aaadxexk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073083

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073083, 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   6.10322412
_cell_length_b   6.10322412
_cell_length_c   8.43345889
_cell_angle_alpha   72.65087170
_cell_angle_beta   72.65087170
_cell_angle_gamma   36.89024498
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg4 Si6'
_cell_volume   179.01488288
_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  0.14226100  0.14226100  0.99243500  1.0
  Mg  Mg1  1  0.85773900  0.85773900  0.00756500  1.0
  Mg  Mg2  1  0.12450800  0.12450800  0.60111400  1.0
  Mg  Mg3  1  0.87549200  0.87549200  0.39888600  1.0
  Si  Si4  1  0.41691000  0.41691000  0.64148400  1.0
  Si  Si5  1  0.23204200  0.23204200  0.26223300  1.0
  Si  Si6  1  0.76795800  0.76795800  0.73776700  1.0
  Si  Si7  1  0.58309000  0.58309000  0.35851600  1.0
  Si  Si8  1  0.53047200  0.53047200  0.84636100  1.0
  Si  Si9  1  0.46952800  0.46952800  0.15363900  1.0

Get direct link