Mg3Si2

Traditional Materials TRA

MP-ID: mp-1075790 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg3Si2

MP-ID

mp-1075790

Elements

Sites

Density

2.2105

g/cm³

Volume

387.89

Å³

Cell a

5.0871

Cell b

5.6593

Cell c

13.7497

α Angle

97.40

β Angle

98.26

γ Angle

92.05

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
19.18	4.6283	2.4	(0,1,-2)
20.40	4.3537	6.6	(1,0,-2)
21.96	4.0481	5.7	(0,1,2)
23.11	3.8490	20.4	(1,-1,0)
23.61	3.7686	9.3	(1,0,2)
23.91	3.7223	23.0	(1,-1,-1)
24.02	3.7050	5.0	(1,1,-1)
24.52	3.6309	2.0	(1,0,-3)
25.41	3.5060	9.2	(1,1,-2)
26.42	3.3739	2.1	(1,-1,-2)
26.44	3.3704	1.4	(0,0,4)
26.57	3.3549	3.6	(1,1,1)
27.06	3.2948	5.7	(0,1,3)
28.34	3.1487	2.0	(1,1,-3)
28.55	3.1260	5.4	(1,0,3)
29.01	3.0783	5.4	(0,1,-4)
30.09	2.9702	1.4	(1,1,2)
30.91	2.8928	7.6	(1,-1,3)
31.73	2.8204	14.2	(0,2,-1)
31.94	2.8018	17.9	(0,2,0)
32.45	2.7589	32.2	(1,1,-4)
32.81	2.7296	14.0	(0,1,4)
32.92	2.7211	18.5	(0,2,-2)
33.54	2.6721	59.2	(0,2,1)

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Energy Properties

Formation Energy/atom

0.04681

eV/atom

Energy/atom

-3.10159

eV/atom

Energy above Hull

0.1446

eV/atom

Uncorrected Energy

-3.1300

eV/atom

Volume/atom

19.39

Å³

c/a Ratio

2.7028

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

0.780

Family

Mg-based Alloy

Matrix Element

Mg · 0.600

Related Tasks

Related computation task IDs (2)

aaacjfmy aaaeambl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075790

Reference Citation

The crystal structure and related material properties of Mg3Si2 were obtained from the Materials Project database (MP-ID: mp-1075790, 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   5.08712600
_cell_length_b   5.65934127
_cell_length_c   13.74964936
_cell_angle_alpha   97.40125461
_cell_angle_beta   98.25605816
_cell_angle_gamma   92.04752019
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si2
_chemical_formula_sum   'Mg12 Si8'
_cell_volume   387.88952538
_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  0.41158500  0.89508400  0.86786800  1.0
  Mg  Mg1  1  0.07143600  0.41656700  0.87629000  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.00000000  1.0
  Mg  Mg3  1  0.53130200  0.38197100  0.75176300  1.0
  Mg  Mg4  1  0.96242700  0.52107100  0.62508700  1.0
  Mg  Mg5  1  0.58841500  0.10491600  0.13213200  1.0
  Mg  Mg6  1  0.47877500  0.10339800  0.37619900  1.0
  Mg  Mg7  1  0.03757300  0.47892900  0.37491300  1.0
  Mg  Mg8  1  0.00000000  0.00000000  0.50000000  1.0
  Mg  Mg9  1  0.46869800  0.61802900  0.24823700  1.0
  Mg  Mg10  1  0.92856400  0.58343300  0.12371000  1.0
  Mg  Mg11  1  0.52122500  0.89660200  0.62380100  1.0
  Si  Si12  1  0.40618700  0.66430200  0.04786700  1.0
  Si  Si13  1  0.06992500  0.06967600  0.69793100  1.0
  Si  Si14  1  0.59381300  0.33569800  0.95213300  1.0
  Si  Si15  1  0.87434800  0.80970900  0.79732000  1.0
  Si  Si16  1  0.40234400  0.37067300  0.55035100  1.0
  Si  Si17  1  0.12565200  0.19029100  0.20268000  1.0
  Si  Si18  1  0.59765600  0.62932700  0.44964900  1.0
  Si  Si19  1  0.93007500  0.93032400  0.30206900  1.0

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