Mg2Si3

Traditional Materials TRA

MP-ID: mp-1073100 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073100

Elements

Sites

Density

2.2759

g/cm³

Volume

387.77

Å³

Cell a

6.1866

Cell b

6.1866

Cell c

17.5080

α Angle

79.41

β Angle

79.41

γ Angle

36.14

Space Group

Point Group

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
5.14	17.1780	1.4	(0,0,1)
10.30	8.5890	7.3	(0,0,2)
15.22	5.8202	6.0	(1,1,1)
15.35	5.7706	4.9	(1,1,0)
16.77	5.2861	4.2	(1,1,2)
17.13	5.1765	3.1	(1,1,-1)
19.62	4.5252	9.9	(1,1,3)
20.13	4.4115	5.6	(1,1,-2)
20.68	4.2945	1.4	(0,0,4)
23.92	3.7209	16.5	(1,1,-3)
25.31	3.5195	3.4	(1,0,-1)
25.98	3.4290	2.6	(1,0,2)
27.17	3.2819	54.9	(1,0,-2)
27.53	3.2400	2.3	(1,1,5)
28.23	3.1616	3.4	(1,0,3)
29.87	2.9916	17.3	(1,0,-3)
30.41	2.9397	2.6	(2,2,1)
30.72	2.9101	4.7	(2,2,2)
31.22	2.8652	31.3	(1,0,4)
31.24	2.8630	9.4	(0,0,6)
31.92	2.8036	22.9	(2,2,3)
32.10	2.7882	7.3	(1,1,6)
32.44	2.7596	22.9	(2,2,-1)
32.66	2.7421	10.7	(2,1,1)

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Energy Properties

Formation Energy/atom

0.13714

eV/atom

Energy/atom

-3.77024

eV/atom

Energy above Hull

0.2023

eV/atom

Uncorrected Energy

-3.8128

eV/atom

Volume/atom

19.39

Å³

c/a Ratio

2.8300

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

0.532

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjbma aaaeavzf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073100

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073100, 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   6.18660242
_cell_length_b   6.18660242
_cell_length_c   17.50801525
_cell_angle_alpha   79.41369102
_cell_angle_beta   79.41369102
_cell_angle_gamma   36.14205971
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg8 Si12'
_cell_volume   387.76940776
_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  0.03190000  0.03190000  0.75374700  1.0
  Mg  Mg1  1  0.47076700  0.47076700  0.25489600  1.0
  Mg  Mg2  1  0.04323500  0.04323500  0.92487100  1.0
  Mg  Mg3  1  0.45886100  0.45886100  0.07198700  1.0
  Mg  Mg4  1  0.18291400  0.18291400  0.24874200  1.0
  Mg  Mg5  1  0.30981700  0.30981700  0.74887600  1.0
  Mg  Mg6  1  0.92373800  0.92373800  0.42106700  1.0
  Mg  Mg7  1  0.30230300  0.30230300  0.57003600  1.0
  Si  Si8  1  0.33666000  0.33666000  0.95206800  1.0
  Si  Si9  1  0.15882600  0.15882600  0.04590100  1.0
  Si  Si10  1  0.83231600  0.83231600  0.86881000  1.0
  Si  Si11  1  0.66249400  0.66249400  0.13059600  1.0
  Si  Si12  1  0.81036300  0.81036300  0.30666900  1.0
  Si  Si13  1  0.69448000  0.69448000  0.67708800  1.0
  Si  Si14  1  0.17217900  0.17217900  0.45503000  1.0
  Si  Si15  1  0.00277000  0.00277000  0.55711300  1.0
  Si  Si16  1  0.61546400  0.61546400  0.38348300  1.0
  Si  Si17  1  0.50829300  0.50829300  0.63859400  1.0
  Si  Si18  1  0.65275300  0.65275300  0.82084700  1.0
  Si  Si19  1  0.84800700  0.84800700  0.16968000  1.0

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