Mg2Si3

Traditional Materials TRA

MP-ID: mp-1073256 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073256

Elements

Sites

Density

2.2839

g/cm³

Volume

193.21

Å³

Cell a

3.8590

Cell b

6.1872

Cell c

8.9961

α Angle

100.64

β Angle

102.35

γ Angle

107.23

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
10.44	8.4721	11.8	(0,0,1)
15.55	5.6970	1.3	(0,1,0)
16.28	5.4448	11.1	(0,1,-1)
20.97	4.2360	2.7	(0,0,2)
20.98	4.2351	11.6	(0,1,1)
22.58	3.9370	43.9	(0,1,-2)
27.88	3.2000	63.2	(1,0,-2)
27.97	3.1901	64.5	(1,-1,1)
29.43	3.0350	15.7	(0,1,2)
30.07	2.9720	30.4	(1,0,1)
30.41	2.9394	30.6	(1,-1,-2)
31.39	2.8494	8.2	(0,1,-3)
31.40	2.8485	52.9	(0,2,0)
31.68	2.8240	8.1	(0,0,3)
32.22	2.7785	12.3	(1,1,-1)
32.77	2.7328	11.3	(1,-2,0)
32.90	2.7224	65.6	(0,2,-2)
33.68	2.6612	44.7	(1,1,-2)
34.13	2.6268	47.8	(1,-2,1)
34.23	2.6195	3.6	(1,1,0)
34.52	2.5979	39.7	(1,-1,2)
34.53	2.5976	49.4	(1,0,-3)
34.83	2.5757	4.6	(1,-2,-1)
35.83	2.5063	29.5	(0,2,1)

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Energy Properties

Formation Energy/atom

0.11216

eV/atom

Energy/atom

-3.79522

eV/atom

Energy above Hull

0.1773

eV/atom

Uncorrected Energy

-3.8378

eV/atom

Volume/atom

19.32

Å³

c/a Ratio

2.3312

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0031

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

0.548

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjbsp aaaeacrt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073256

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073256, 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   3.85904000
_cell_length_b   6.18722108
_cell_length_c   8.99611439
_cell_angle_alpha   100.63847752
_cell_angle_beta   102.34618347
_cell_angle_gamma   107.23105128
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg4 Si6'
_cell_volume   193.20642557
_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  0.86790600  0.72232100  0.50384500  1.0
  Mg  Mg1  1  0.13209400  0.27767900  0.49615500  1.0
  Mg  Mg2  1  0.17015900  0.98312600  0.85273700  1.0
  Mg  Mg3  1  0.82984100  0.01687400  0.14726300  1.0
  Si  Si4  1  0.50012600  0.61203000  0.90431300  1.0
  Si  Si5  1  0.49987400  0.38797000  0.09568700  1.0
  Si  Si6  1  0.85515900  0.48495700  0.73499100  1.0
  Si  Si7  1  0.14484100  0.51504300  0.26500900  1.0
  Si  Si8  1  0.59822700  0.05922400  0.64517800  1.0
  Si  Si9  1  0.40177300  0.94077600  0.35482200  1.0

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