Mg3Si2

Traditional Materials TRA

MP-ID: mp-1075818 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg3Si2

MP-ID

mp-1075818

Elements

Sites

Density

2.2349

g/cm³

Volume

383.64

Å³

Cell a

5.3536

Cell b

5.5368

Cell c

13.3508

α Angle

101.49

β Angle

97.51

γ Angle

92.21

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
16.37	5.4139	5.1	(0,1,0)
16.39	5.4073	1.4	(0,1,-1)
18.98	4.6761	14.8	(1,0,1)
19.08	4.6522	2.2	(0,1,-2)
20.10	4.4169	5.6	(1,0,-2)
20.57	4.3174	1.7	(0,0,3)
22.69	3.9184	2.6	(1,-1,0)
23.42	3.7978	1.7	(1,-1,1)
23.56	3.7761	16.9	(0,1,-3)
24.28	3.6659	2.3	(1,1,0)
24.91	3.5746	10.9	(1,1,-2)
26.80	3.3265	5.1	(1,1,1)
27.94	3.1933	1.4	(1,1,-3)
29.07	3.0718	2.2	(0,1,-4)
30.75	2.9080	1.5	(1,1,2)
31.51	2.8391	1.4	(1,-1,-3)
32.25	2.7757	41.8	(1,1,-4)
32.36	2.7663	1.8	(0,2,-1)
33.09	2.7069	76.7	(0,2,0)
33.57	2.6694	9.9	(2,0,-1)
34.63	2.5904	11.3	(0,0,5)
34.74	2.5821	27.0	(2,0,-2)
35.16	2.5526	9.8	(1,-1,4)
35.19	2.5503	100.0	(0,1,-5)

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Energy Properties

Formation Energy/atom

0.06537

eV/atom

Energy/atom

-3.08304

eV/atom

Energy above Hull

0.1631

eV/atom

Uncorrected Energy

-3.1114

eV/atom

Volume/atom

19.18

Å³

c/a Ratio

2.4938

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

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

0.768

Family

Mg-based Alloy

Matrix Element

Mg · 0.600

Related Tasks

Related computation task IDs (2)

aaacjfnn aaaeathw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075818

Reference Citation

The crystal structure and related material properties of Mg3Si2 were obtained from the Materials Project database (MP-ID: mp-1075818, 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   5.35362000
_cell_length_b   5.53677966
_cell_length_c   13.35078360
_cell_angle_alpha   101.48691171
_cell_angle_beta   97.50718576
_cell_angle_gamma   92.21306043
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si2
_chemical_formula_sum   'Mg12 Si8'
_cell_volume   383.63893033
_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  0.44370300  0.26415700  0.04455300  1.0
  Mg  Mg1  1  0.55629700  0.73584300  0.95544700  1.0
  Mg  Mg2  1  0.02733900  0.66314600  0.11189700  1.0
  Mg  Mg3  1  0.97266100  0.33685400  0.88810300  1.0
  Mg  Mg4  1  0.20526400  0.59893400  0.73045200  1.0
  Mg  Mg5  1  0.79473600  0.40106600  0.26954800  1.0
  Mg  Mg6  1  0.84772700  0.73790400  0.50859300  1.0
  Mg  Mg7  1  0.15227300  0.26209600  0.49140700  1.0
  Mg  Mg8  1  0.66600200  0.29313100  0.64138100  1.0
  Mg  Mg9  1  0.33399800  0.70686900  0.35861900  1.0
  Mg  Mg10  1  0.26761100  0.14575300  0.24978400  1.0
  Mg  Mg11  1  0.73238900  0.85424700  0.75021600  1.0
  Si  Si12  1  0.54057400  0.74160400  0.17131400  1.0
  Si  Si13  1  0.45942600  0.25839600  0.82868600  1.0
  Si  Si14  1  0.94076000  0.15212300  0.06972900  1.0
  Si  Si15  1  0.05924000  0.84787700  0.93027100  1.0
  Si  Si16  1  0.15091100  0.07799400  0.67599000  1.0
  Si  Si17  1  0.84908900  0.92200600  0.32401000  1.0
  Si  Si18  1  0.37598300  0.75827900  0.57048300  1.0
  Si  Si19  1  0.62401700  0.24172100  0.42951700  1.0

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