Mg2Si3

Traditional Materials TRA

MP-ID: mp-1073232 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073232

Elements

Sites

Density

2.2260

g/cm³

Volume

396.47

Å³

Cell a

3.8596

Cell b

6.2296

Cell c

17.4527

α Angle

82.58

β Angle

86.60

γ Angle

72.36

Space Group

Point Group

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
5.11	17.3025	31.9	(0,0,1)
10.22	8.6513	1.3	(0,0,2)
15.03	5.8962	10.1	(0,1,0)
15.30	5.7915	21.5	(0,1,1)
15.36	5.7675	8.1	(0,0,3)
16.44	5.3919	12.8	(0,1,-1)
17.18	5.1610	4.1	(0,1,2)
19.18	4.6271	1.7	(0,1,-2)
20.24	4.3873	14.0	(0,1,3)
20.53	4.3256	14.7	(0,0,4)
22.79	3.9014	78.5	(0,1,-3)
24.05	3.7000	5.7	(0,1,4)
24.20	3.6774	1.8	(1,0,0)
24.41	3.6467	5.5	(1,1,0)
24.47	3.6376	5.7	(1,1,1)
24.64	3.6128	1.5	(1,0,1)
24.86	3.5815	1.0	(1,0,-1)
25.43	3.5028	2.5	(1,1,-1)
25.61	3.4788	2.1	(1,1,2)
25.74	3.4605	5.4	(0,0,5)
26.13	3.4107	5.6	(1,0,2)
26.54	3.3585	6.2	(1,0,-2)
26.95	3.3082	1.8	(0,1,-4)
27.42	3.2533	93.4	(1,1,-2)

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Energy Properties

Formation Energy/atom

0.14796

eV/atom

Energy/atom

-3.75942

eV/atom

Energy above Hull

0.2131

eV/atom

Uncorrected Energy

-3.8020

eV/atom

Volume/atom

19.82

Å³

c/a Ratio

4.5219

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0025

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

0.525

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjbsb aaaeawql

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073232

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073232, 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   3.85958300
_cell_length_b   6.22961229
_cell_length_c   17.45269110
_cell_angle_alpha   82.57885611
_cell_angle_beta   86.59752629
_cell_angle_gamma   72.36495328
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg8 Si12'
_cell_volume   396.46662931
_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  0.20585700  0.00923100  0.24673600  1.0
  Mg  Mg1  1  0.09180900  0.90647500  0.74926800  1.0
  Mg  Mg2  1  0.29157600  0.94763100  0.07021700  1.0
  Mg  Mg3  1  0.87880500  0.23134200  0.91112100  1.0
  Mg  Mg4  1  0.80394600  0.44744900  0.73533900  1.0
  Mg  Mg5  1  0.47963800  0.45824600  0.25171700  1.0
  Mg  Mg6  1  0.91755600  0.37393900  0.56825500  1.0
  Mg  Mg7  1  0.39449400  0.51576900  0.42205400  1.0
  Si  Si8  1  0.59657600  0.32114800  0.05838200  1.0
  Si  Si9  1  0.40296200  0.64485600  0.96241900  1.0
  Si  Si10  1  0.04327900  0.37935600  0.13792000  1.0
  Si  Si11  1  0.82951700  0.81729700  0.90458100  1.0
  Si  Si12  1  0.48248200  0.17230600  0.67112800  1.0
  Si  Si13  1  0.83111300  0.71621500  0.31895900  1.0
  Si  Si14  1  0.22872500  0.77996000  0.53883200  1.0
  Si  Si15  1  0.09147400  0.11459000  0.44700700  1.0
  Si  Si16  1  0.69259400  0.80860800  0.62144200  1.0
  Si  Si17  1  0.62836400  0.08870000  0.36451200  1.0
  Si  Si18  1  0.85386200  0.75712200  0.17599700  1.0
  Si  Si19  1  0.25522500  0.50974100  0.84405300  1.0

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