Mg2Si3

Traditional Materials TRA

MP-ID: mp-1073176 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073176

Elements

Sites

Density

2.2806

g/cm³

Volume

386.96

Å³

Cell a

6.1757

Cell b

6.1757

Cell c

17.1127

α Angle

83.19

β Angle

83.19

γ Angle

36.70

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
10.42	8.4893	11.6	(0,0,2)
15.23	5.8159	2.9	(1,1,0)
15.48	5.7256	4.1	(1,1,1)
16.72	5.3028	10.6	(1,1,-1)
17.37	5.1044	2.9	(1,1,2)
19.55	4.5408	5.9	(1,1,-2)
20.48	4.3357	19.8	(1,1,3)
20.93	4.2447	3.4	(0,0,4)
23.26	3.8244	20.4	(1,1,-3)
24.13	3.6875	1.7	(1,0,0)
24.50	3.6335	4.0	(1,0,1)
25.96	3.4323	14.3	(1,0,2)
26.74	3.3343	57.2	(1,0,-2)
27.52	3.2413	1.2	(1,1,-4)
28.36	3.1471	9.1	(1,0,3)
28.74	3.1063	10.6	(1,1,5)
29.43	3.0351	28.9	(1,0,-3)
30.53	2.9277	5.1	(2,2,1)
30.75	2.9080	8.0	(2,2,0)
31.24	2.8628	20.2	(2,2,2)
31.50	2.8400	67.5	(1,0,4)
31.62	2.8298	10.1	(0,0,6)
31.86	2.8085	20.4	(2,2,-1)
32.14	2.7850	6.2	(1,1,-5)

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Energy Properties

Formation Energy/atom

0.12850

eV/atom

Energy/atom

-3.77888

eV/atom

Energy above Hull

0.1937

eV/atom

Uncorrected Energy

-3.8215

eV/atom

Volume/atom

19.35

Å³

c/a Ratio

2.7710

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

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

0.538

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjbpd aaaeaper

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073176

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073176, 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   6.17574281
_cell_length_b   6.17574281
_cell_length_c   17.11264558
_cell_angle_alpha   83.19248728
_cell_angle_beta   83.19248728
_cell_angle_gamma   36.69588099
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg8 Si12'
_cell_volume   386.96285065
_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  0.96129600  0.96129600  0.25099600  1.0
  Mg  Mg1  1  0.47146800  0.47146800  0.74946700  1.0
  Mg  Mg2  1  0.93031900  0.93031900  0.07437900  1.0
  Mg  Mg3  1  0.50879400  0.50879400  0.92387100  1.0
  Mg  Mg4  1  0.75455800  0.75455800  0.75030000  1.0
  Mg  Mg5  1  0.68309100  0.68309100  0.25024000  1.0
  Mg  Mg6  1  0.57409000  0.57409000  0.57582300  1.0
  Mg  Mg7  1  0.72307500  0.72307500  0.42168200  1.0
  Si  Si8  1  0.63326200  0.63326200  0.05033500  1.0
  Si  Si9  1  0.80060900  0.80060900  0.95322300  1.0
  Si  Si10  1  0.14760400  0.14760400  0.13331900  1.0
  Si  Si11  1  0.28827200  0.28827200  0.87075700  1.0
  Si  Si12  1  0.12515400  0.12515400  0.67931300  1.0
  Si  Si13  1  0.31121400  0.31121400  0.32081200  1.0
  Si  Si14  1  0.84138000  0.84138000  0.54565300  1.0
  Si  Si15  1  0.01622300  0.01622300  0.45285700  1.0
  Si  Si16  1  0.33027600  0.33027600  0.62852400  1.0
  Si  Si17  1  0.49683600  0.49683600  0.36902300  1.0
  Si  Si18  1  0.33670800  0.33670800  0.17652700  1.0
  Si  Si19  1  0.10200400  0.10200400  0.82279900  1.0

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