Mg2Si3

Traditional Materials TRA

MP-ID: mp-1073013 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073013

Elements

Sites

Density

2.4203

g/cm³

Volume

364.63

Å³

Cell a

5.9928

Cell b

5.9928

Cell c

17.8135

α Angle

88.25

β Angle

88.25

γ Angle

34.77

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
9.94	8.9022	2.7	(0,0,2)
15.50	5.7162	1.2	(1,1,0)
16.13	5.4941	2.5	(1,1,1)
16.44	5.3924	5.2	(1,1,-1)
18.17	4.8817	18.5	(1,1,2)
19.95	4.4511	1.1	(0,0,4)
21.23	4.1847	17.6	(1,1,3)
24.96	3.5679	1.5	(1,1,4)
26.51	3.3620	3.8	(1,0,1)
26.61	3.3501	1.3	(1,0,-1)
27.88	3.2006	7.0	(1,0,2)
28.06	3.1801	6.7	(1,0,-2)
29.12	3.0669	1.1	(1,1,5)
29.99	2.9798	2.1	(1,1,-5)
30.12	2.9674	7.3	(0,0,6)
30.31	2.9492	4.9	(1,0,-3)
31.30	2.8581	2.4	(2,2,0)
31.87	2.8079	2.8	(2,2,-1)
32.60	2.7471	8.1	(2,2,2)
32.89	2.7232	11.3	(1,0,4)
33.20	2.6981	19.8	(1,0,-4)
33.58	2.6689	5.6	(1,1,6)
34.37	2.6096	100.0	(2,1,0)
34.39	2.6080	7.0	(2,2,3)

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Energy Properties

Formation Energy/atom

0.15566

eV/atom

Energy/atom

-3.75172

eV/atom

Energy above Hull

0.2208

eV/atom

Uncorrected Energy

-3.7943

eV/atom

Volume/atom

18.23

Å³

c/a Ratio

2.9725

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

0.519

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjbmj aaaeatqo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073013

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073013, 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   5.99284199
_cell_length_b   5.99284199
_cell_length_c   17.81354383
_cell_angle_alpha   88.24560397
_cell_angle_beta   88.24560397
_cell_angle_gamma   34.76753498
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg8 Si12'
_cell_volume   364.63328179
_cell_formula_units_Z   4
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  0.97903500  0.97903500  0.80150100  1.0
  Mg  Mg1  1  0.02096500  0.02096500  0.19849900  1.0
  Mg  Mg2  1  0.34079900  0.34079900  0.94845600  1.0
  Mg  Mg3  1  0.65920100  0.65920100  0.05154400  1.0
  Mg  Mg4  1  0.32984400  0.32984400  0.29611800  1.0
  Mg  Mg5  1  0.67015600  0.67015600  0.70388200  1.0
  Mg  Mg6  1  0.18196300  0.18196300  0.44456000  1.0
  Mg  Mg7  1  0.81803700  0.81803700  0.55544000  1.0
  Si  Si8  1  0.07303400  0.07303400  0.94837500  1.0
  Si  Si9  1  0.92696600  0.92696600  0.05162500  1.0
  Si  Si10  1  0.65316600  0.65316600  0.85933300  1.0
  Si  Si11  1  0.34683400  0.34683400  0.14066700  1.0
  Si  Si12  1  0.63373600  0.63373600  0.32285300  1.0
  Si  Si13  1  0.36626400  0.36626400  0.67714700  1.0
  Si  Si14  1  0.42672000  0.42672000  0.45012000  1.0
  Si  Si15  1  0.57328000  0.57328000  0.54988000  1.0
  Si  Si16  1  0.98582900  0.98582900  0.35756300  1.0
  Si  Si17  1  0.01417100  0.01417100  0.64243700  1.0
  Si  Si18  1  0.28362300  0.28362300  0.80519400  1.0
  Si  Si19  1  0.71637700  0.71637700  0.19480600  1.0

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