Mg2Si3

Traditional Materials TRA

MP-ID: mp-1073201 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073201

Elements

Sites

Density

2.3699

g/cm³

Volume

372.39

Å³

Cell a

4.5448

Cell b

7.0021

Cell c

11.9045

α Angle

88.62

β Angle

79.63

γ Angle

88.17

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
12.65	6.9973	74.9	(0,1,0)
14.63	6.0564	3.1	(0,1,1)
14.87	5.9576	6.6	(0,1,-1)
15.13	5.8540	2.9	(0,0,2)
19.59	4.5317	13.6	(0,1,2)
22.53	3.9457	3.4	(1,0,-1)
22.79	3.9026	8.5	(0,0,3)
23.31	3.8158	6.4	(1,1,1)
24.08	3.6963	7.4	(1,-1,1)
25.46	3.4987	5.4	(0,2,0)
25.70	3.4658	1.7	(1,1,2)
25.71	3.4646	3.4	(1,1,-1)
26.54	3.3582	4.6	(1,-1,2)
26.73	3.3352	6.9	(0,2,-1)
27.51	3.2418	6.2	(1,0,3)
29.96	2.9826	4.4	(1,1,3)
30.00	2.9788	9.0	(0,2,-2)
30.21	2.9580	1.4	(1,-1,-2)
30.54	2.9270	2.1	(0,0,4)
30.81	2.9019	41.7	(1,-1,3)
31.98	2.7984	4.6	(1,2,1)
32.96	2.7179	8.3	(1,-2,0)
33.07	2.7085	6.9	(1,0,-3)
33.12	2.7045	43.2	(1,-2,1)

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Energy Properties

Formation Energy/atom

0.20775

eV/atom

Energy/atom

-3.69963

eV/atom

Energy above Hull

0.2729

eV/atom

Uncorrected Energy

-3.7422

eV/atom

Volume/atom

18.62

Å³

c/a Ratio

2.6194

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0026

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

0.485

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjbqu aaaeapgu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073201

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073201, 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   4.54475000
_cell_length_b   7.00212315
_cell_length_c   11.90453379
_cell_angle_alpha   88.61787574
_cell_angle_beta   79.62625290
_cell_angle_gamma   88.16567300
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg8 Si12'
_cell_volume   372.38846140
_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  0.80929000  0.37307600  0.59339800  1.0
  Mg  Mg1  1  0.75327900  0.67876100  0.00698100  1.0
  Mg  Mg2  1  0.26870700  0.20464300  0.72384700  1.0
  Mg  Mg3  1  0.29985500  0.64010400  0.76005900  1.0
  Mg  Mg4  1  0.24672100  0.32123900  0.99301900  1.0
  Mg  Mg5  1  0.19071000  0.62692400  0.40660200  1.0
  Mg  Mg6  1  0.70014500  0.35989600  0.23994100  1.0
  Mg  Mg7  1  0.73129300  0.79535700  0.27615300  1.0
  Si  Si8  1  0.74484400  0.95058300  0.70190900  1.0
  Si  Si9  1  0.78854700  0.09300600  0.89246800  1.0
  Si  Si10  1  0.63247900  0.73578100  0.53782700  1.0
  Si  Si11  1  0.78354100  0.42627900  0.83196000  1.0
  Si  Si12  1  0.70578700  0.05718700  0.10236500  1.0
  Si  Si13  1  0.79973600  0.04730700  0.44533900  1.0
  Si  Si14  1  0.21145300  0.90699400  0.10753200  1.0
  Si  Si15  1  0.25515600  0.04941700  0.29809100  1.0
  Si  Si16  1  0.21645900  0.57372100  0.16804000  1.0
  Si  Si17  1  0.36752100  0.26421900  0.46217300  1.0
  Si  Si18  1  0.20026400  0.95269300  0.55466100  1.0
  Si  Si19  1  0.29421300  0.94281300  0.89763500  1.0

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