Mg3Si2

Traditional Materials TRA

MP-ID: mp-1075792 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg3Si2

MP-ID

mp-1075792

Elements

Sites

Density

2.1847

g/cm³

Volume

196.23

Å³

Cell a

5.2622

Cell b

5.5458

Cell c

7.2116

α Angle

94.21

β Angle

99.73

γ Angle

107.38

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
12.56	7.0460	5.5	(0,0,1)
18.03	4.9198	32.9	(1,0,0)
19.72	4.5015	24.7	(0,1,-1)
19.83	4.4774	5.7	(1,0,-1)
20.47	4.3389	3.5	(1,-1,0)
23.33	3.8122	1.9	(1,-1,-1)
24.05	3.7004	4.4	(1,0,1)
24.82	3.5872	4.3	(1,-1,1)
25.28	3.5230	9.7	(0,0,2)
28.53	3.1285	10.3	(1,1,0)
31.61	2.8308	8.9	(1,-1,-2)
32.42	2.7614	9.3	(0,1,2)
33.23	2.6960	20.5	(1,-2,0)
33.65	2.6630	15.1	(1,1,1)
34.15	2.6258	74.8	(1,0,2)
34.18	2.6233	78.1	(0,2,0)
34.18	2.6230	73.7	(1,1,-2)
34.89	2.5716	15.2	(0,2,-1)
35.05	2.5604	57.0	(2,-1,0)
35.34	2.5396	3.4	(1,-2,1)
35.53	2.5265	12.9	(2,-1,-1)
35.97	2.4969	36.3	(1,-2,-1)
36.18	2.4826	33.7	(2,0,-1)
38.15	2.3590	2.4	(0,2,1)

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Energy Properties

Formation Energy/atom

0.04590

eV/atom

Energy/atom

-3.10251

eV/atom

Energy above Hull

0.1436

eV/atom

Uncorrected Energy

-3.1309

eV/atom

Volume/atom

19.62

Å³

c/a Ratio

1.3705

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0045

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

0.781

Family

Mg-based Alloy

Matrix Element

Mg · 0.600

Related Tasks

Related computation task IDs (2)

aaacjfml aaaeacbl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075792

Reference Citation

The crystal structure and related material properties of Mg3Si2 were obtained from the Materials Project database (MP-ID: mp-1075792, 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   5.26217000
_cell_length_b   5.54582572
_cell_length_c   7.21161697
_cell_angle_alpha   94.20619850
_cell_angle_beta   99.73049403
_cell_angle_gamma   107.38121525
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si2
_chemical_formula_sum   'Mg6 Si4'
_cell_volume   196.23480208
_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  0.44417000  0.26535700  0.09194900  1.0
  Mg  Mg1  1  0.55583000  0.73464300  0.90805100  1.0
  Mg  Mg2  1  0.09931400  0.68784100  0.17673800  1.0
  Mg  Mg3  1  0.90068600  0.31215900  0.82326200  1.0
  Mg  Mg4  1  0.69671200  0.78989500  0.45396100  1.0
  Mg  Mg5  1  0.30328800  0.21010500  0.54603900  1.0
  Si  Si6  1  0.79686500  0.31912700  0.43832200  1.0
  Si  Si7  1  0.20313500  0.68087300  0.56167800  1.0
  Si  Si8  1  0.92306100  0.11993700  0.17706700  1.0
  Si  Si9  1  0.07693900  0.88006300  0.82293300  1.0

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