Mg2Si3

Traditional Materials TRA

MP-ID: mp-1073115 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073115

Elements

Sites

Density

2.4902

g/cm³

Volume

177.20

Å³

Cell a

5.4816

Cell b

5.4816

Cell c

8.9904

α Angle

65.73

β Angle

65.73

γ Angle

47.22

Space Group

C2/m

Point Group

2/m

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
19.78	4.4890	1.5	(1,1,0)
22.10	4.0216	10.3	(1,1,2)
22.13	4.0174	11.0	(0,0,2)
22.54	3.9443	10.0	(1,0,0)
26.74	3.3335	2.0	(1,1,-1)
28.42	3.1410	2.0	(1,0,2)
33.46	2.6783	27.3	(0,0,3)
33.74	2.6565	9.9	(2,1,1)
34.85	2.5746	56.1	(2,1,2)
34.88	2.5725	27.6	(1,0,-2)
36.03	2.4926	3.8	(2,2,2)
36.08	2.4896	2.5	(1,1,-2)
36.33	2.4729	100.0	(2,1,0)
36.41	2.4675	9.1	(2,2,1)
36.65	2.4517	98.2	(1,0,3)
39.13	2.3024	53.4	(2,2,3)
40.12	2.2476	24.8	(1,1,4)
40.18	2.2445	2.3	(2,2,0)
41.12	2.1953	90.3	(1,-1,0)
42.02	2.1500	50.1	(2,1,-1)
44.48	2.0370	1.8	(1,0,-3)
45.14	2.0087	3.7	(0,0,4)
46.49	1.9533	10.6	(2,1,4)
46.52	1.9523	9.6	(1,0,4)

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Energy Properties

Formation Energy/atom

0.14087

eV/atom

Energy/atom

-3.76651

eV/atom

Energy above Hull

0.2060

eV/atom

Uncorrected Energy

-3.8091

eV/atom

Volume/atom

17.72

Å³

c/a Ratio

1.6401

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

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

0.529

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjbmo aaaeaiqv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073115

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073115, 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   5.48160359
_cell_length_b   5.48160359
_cell_length_c   8.99041379
_cell_angle_alpha   65.72705895
_cell_angle_beta   65.72705895
_cell_angle_gamma   47.21771024
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg4 Si6'
_cell_volume   177.19631295
_cell_formula_units_Z   2
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  0.15563500  0.15563500  0.97378100  1.0
  Mg  Mg1  1  0.84436500  0.84436500  0.02621900  1.0
  Mg  Mg2  1  0.12257000  0.12257000  0.62205200  1.0
  Mg  Mg3  1  0.87743000  0.87743000  0.37794800  1.0
  Si  Si4  1  0.40970400  0.40970400  0.64603700  1.0
  Si  Si5  1  0.21077300  0.21077300  0.28543400  1.0
  Si  Si6  1  0.78922700  0.78922700  0.71456600  1.0
  Si  Si7  1  0.59029600  0.59029600  0.35396300  1.0
  Si  Si8  1  0.51774200  0.51774200  0.84332500  1.0
  Si  Si9  1  0.48225800  0.48225800  0.15667500  1.0

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