Mg3Si2

Traditional Materials TRA

MP-ID: mp-1075793 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg3Si2

MP-ID

mp-1075793

Elements

Sites

Density

2.2155

g/cm³

Volume

387.00

Å³

Cell a

5.2090

Cell b

5.3926

Cell c

14.1157

α Angle

82.90

β Angle

88.50

γ Angle

79.60

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
12.64	7.0037	2.3	(0,0,2)
17.26	5.1373	1.1	(0,1,1)
18.71	4.7431	1.1	(0,1,-1)
19.01	4.6691	2.3	(0,0,3)
21.45	4.1427	3.5	(1,0,2)
21.53	4.1275	12.6	(1,0,-2)
21.94	4.0517	21.1	(1,1,0)
22.25	3.9960	24.5	(1,1,1)
23.89	3.7241	13.2	(0,1,3)
25.44	3.5018	7.1	(0,0,4)
25.77	3.4577	1.0	(1,0,3)
25.87	3.4444	1.1	(1,0,-3)
26.35	3.3821	5.3	(1,-1,0)
27.59	3.2327	7.1	(1,-1,1)
30.20	2.9597	6.0	(1,-1,2)
30.57	2.9242	10.5	(1,1,-3)
31.47	2.8423	8.8	(1,-1,-3)
31.95	2.8015	1.0	(0,0,5)
32.14	2.7852	25.5	(1,1,4)
33.88	2.6462	10.9	(1,-1,3)
33.88	2.6460	11.7	(0,2,1)
34.06	2.6325	14.6	(0,2,0)
34.40	2.6074	3.4	(0,1,5)
34.93	2.5686	68.6	(0,2,2)

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Energy Properties

Formation Energy/atom

0.05871

eV/atom

Energy/atom

-3.08970

eV/atom

Energy above Hull

0.1564

eV/atom

Uncorrected Energy

-3.1181

eV/atom

Volume/atom

19.35

Å³

c/a Ratio

2.7099

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

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

Mg · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.400

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.772

Family

Mg-based Alloy

Matrix Element

Mg · 0.600

Related Tasks

Related computation task IDs (2)

aaacjfme aaaeanmj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075793

Reference Citation

The crystal structure and related material properties of Mg3Si2 were obtained from the Materials Project database (MP-ID: mp-1075793, 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_Mg3Si2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.20902200
_cell_length_b   5.39263404
_cell_length_c   14.11572774
_cell_angle_alpha   82.89934884
_cell_angle_beta   88.50486303
_cell_angle_gamma   79.59758770
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si2
_chemical_formula_sum   'Mg12 Si8'
_cell_volume   387.00456740
_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  0.58488600  0.43942200  0.75451000  1.0
  Mg  Mg1  1  0.14991300  0.03495500  0.75823700  1.0
  Mg  Mg2  1  0.67633100  0.87474200  0.87075900  1.0
  Mg  Mg3  1  0.06267400  0.59982800  0.62970900  1.0
  Mg  Mg4  1  0.93732600  0.40017200  0.37029100  1.0
  Mg  Mg5  1  0.79246700  0.28831900  0.00107900  1.0
  Mg  Mg6  1  0.85008700  0.96504500  0.24176300  1.0
  Mg  Mg7  1  0.41511400  0.56057800  0.24549000  1.0
  Mg  Mg8  1  0.76665400  0.89008200  0.46719100  1.0
  Mg  Mg9  1  0.32366900  0.12525800  0.12924100  1.0
  Mg  Mg10  1  0.20753300  0.71168100  0.99892100  1.0
  Mg  Mg11  1  0.23334600  0.10991800  0.53280900  1.0
  Si  Si12  1  0.30500100  0.21758400  0.93182900  1.0
  Si  Si13  1  0.69985100  0.37466300  0.54598900  1.0
  Si  Si14  1  0.06130900  0.53229200  0.81981700  1.0
  Si  Si15  1  0.63586000  0.00232000  0.66346600  1.0
  Si  Si16  1  0.30014900  0.62533700  0.45401100  1.0
  Si  Si17  1  0.69499900  0.78241600  0.06817100  1.0
  Si  Si18  1  0.36414000  0.99768000  0.33653400  1.0
  Si  Si19  1  0.93869100  0.46770800  0.18018300  1.0

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