Mg2Si3

Traditional Materials TRA

MP-ID: mp-1073003 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073003

Elements

Sites

Density

2.4390

g/cm³

Volume

361.84

Å³

Cell a

5.3280

Cell b

5.3280

Cell c

17.9248

α Angle

89.94

β Angle

89.94

γ Angle

45.33

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
4.93	17.9247	11.4	(0,0,1)
9.87	8.9624	17.7	(0,0,2)
14.83	5.9749	1.0	(0,0,3)
18.04	4.9166	2.4	(1,1,0)
18.71	4.7428	1.8	(1,1,1)
18.72	4.7402	6.4	(1,1,-1)
19.81	4.4812	2.4	(0,0,4)
20.60	4.3126	1.1	(1,1,2)
24.00	3.7072	19.6	(1,0,1)
24.01	3.7066	1.7	(1,0,-1)
25.52	3.4903	2.3	(1,0,2)
27.88	3.2003	2.5	(1,0,3)
27.89	3.1991	5.4	(1,0,-3)
29.91	2.9875	4.6	(0,0,6)
30.85	2.8982	1.3	(1,1,5)
30.89	2.8952	7.7	(1,1,-5)
30.90	2.8939	7.5	(1,0,4)
30.91	2.8927	5.4	(1,0,-4)
34.43	2.6046	50.0	(1,0,5)
34.45	2.6035	54.5	(1,0,-5)
35.03	2.5616	40.6	(2,1,0)
35.04	2.5607	1.4	(0,0,7)
35.13	2.5543	2.5	(1,1,6)
35.17	2.5519	1.1	(1,1,-6)

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Energy Properties

Formation Energy/atom

0.13946

eV/atom

Energy/atom

-3.76792

eV/atom

Energy above Hull

0.2046

eV/atom

Uncorrected Energy

-3.8105

eV/atom

Volume/atom

18.09

Å³

c/a Ratio

3.3643

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

0.530

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjbhx aaaeaodj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073003

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073003, 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   5.32799526
_cell_length_b   5.32799526
_cell_length_c   17.92475049
_cell_angle_alpha   89.94280902
_cell_angle_beta   89.94280902
_cell_angle_gamma   45.32534773
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg8 Si12'
_cell_volume   361.84091121
_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  0.11343100  0.11343100  0.79746400  1.0
  Mg  Mg1  1  0.47170700  0.47170700  0.19981600  1.0
  Mg  Mg2  1  0.83971900  0.83971900  0.90560500  1.0
  Mg  Mg3  1  0.74560000  0.74560000  0.08478600  1.0
  Mg  Mg4  1  0.75602200  0.75602200  0.28949000  1.0
  Mg  Mg5  1  0.81678900  0.81678900  0.70511900  1.0
  Mg  Mg6  1  0.20339900  0.20339900  0.42255400  1.0
  Mg  Mg7  1  0.08815200  0.08815200  0.59618600  1.0
  Si  Si8  1  0.17679400  0.17679400  0.97013000  1.0
  Si  Si9  1  0.03125000  0.03125000  0.07841300  1.0
  Si  Si10  1  0.55415000  0.55415000  0.90970900  1.0
  Si  Si11  1  0.41292700  0.41292700  0.01989900  1.0
  Si  Si12  1  0.04835800  0.04835800  0.29636300  1.0
  Si  Si13  1  0.53755700  0.53755700  0.69759500  1.0
  Si  Si14  1  0.51934900  0.51934900  0.48118900  1.0
  Si  Si15  1  0.75519300  0.75519300  0.53786400  1.0
  Si  Si16  1  0.90329100  0.90329100  0.42661200  1.0
  Si  Si17  1  0.37802700  0.37802700  0.59320900  1.0
  Si  Si18  1  0.39156600  0.39156600  0.80537100  1.0
  Si  Si19  1  0.19138000  0.19138000  0.18281700  1.0

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