Mg2Si3

Traditional Materials TRA

MP-ID: mp-1072984 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1072984

Elements

Sites

Density

2.4127

g/cm³

Volume

365.78

Å³

Cell a

3.8406

Cell b

5.2539

Cell c

19.5585

α Angle

93.14

β Angle

94.69

γ Angle

110.97

Space Group

Point Group

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
4.55	19.4133	29.3	(0,0,1)
9.11	9.7066	3.6	(0,0,2)
18.16	4.8858	10.6	(0,1,0)
18.28	4.8533	3.4	(0,0,4)
18.32	4.8427	11.1	(0,1,-1)
19.13	4.6400	8.5	(0,1,1)
19.59	4.5316	11.1	(0,1,-2)
21.78	4.0805	25.7	(0,1,-3)
22.90	3.8827	1.9	(0,0,5)
23.79	3.7402	3.7	(0,1,3)
24.66	3.6101	8.1	(0,1,-4)
24.90	3.5761	7.9	(1,0,-1)
24.98	3.5650	6.6	(1,0,0)
24.99	3.5632	6.1	(1,-1,0)
25.22	3.5316	8.7	(1,-1,-1)
25.61	3.4783	2.9	(1,-1,1)
25.67	3.4708	1.9	(1,0,-2)
25.90	3.4405	6.0	(1,0,1)
26.27	3.3923	7.9	(1,-1,-2)
27.02	3.2995	1.6	(1,-1,2)
27.04	3.2976	2.8	(0,1,4)
27.57	3.2356	6.7	(0,0,6)
27.58	3.2345	3.5	(1,0,2)
28.03	3.1829	3.9	(0,1,-5)

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Energy Properties

Formation Energy/atom

0.18343

eV/atom

Energy/atom

-3.72395

eV/atom

Energy above Hull

0.2486

eV/atom

Uncorrected Energy

-3.7666

eV/atom

Volume/atom

18.29

Å³

c/a Ratio

5.0925

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

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

0.501

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjbgs aaaeaxls

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1072984

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1072984, 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   3.84062700
_cell_length_b   5.25389366
_cell_length_c   19.55847305
_cell_angle_alpha   93.13878798
_cell_angle_beta   94.69253965
_cell_angle_gamma   110.97132413
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg8 Si12'
_cell_volume   365.77789929
_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  0.52514900  0.03157400  0.17416500  1.0
  Mg  Mg1  1  0.33507400  0.00564300  0.80349800  1.0
  Mg  Mg2  1  0.83281900  0.75824300  0.04566700  1.0
  Mg  Mg3  1  0.05314800  0.30701700  0.94284600  1.0
  Mg  Mg4  1  0.57601300  0.57529600  0.71650600  1.0
  Mg  Mg5  1  0.77428300  0.37857000  0.32041500  1.0
  Mg  Mg6  1  0.35218200  0.31926500  0.56575200  1.0
  Mg  Mg7  1  0.99814700  0.69833200  0.46485500  1.0
  Si  Si8  1  0.54694300  0.19317900  0.04430000  1.0
  Si  Si9  1  0.34015500  0.87677500  0.94234500  1.0
  Si  Si10  1  0.20305400  0.43152900  0.12005700  1.0
  Si  Si11  1  0.69292800  0.65605000  0.87318700  1.0
  Si  Si12  1  0.86898000  0.15250000  0.68255800  1.0
  Si  Si13  1  0.51184800  0.81180900  0.36038200  1.0
  Si  Si14  1  0.61918000  0.87357500  0.56028000  1.0
  Si  Si15  1  0.72164000  0.14186700  0.46103600  1.0
  Si  Si16  1  0.13496400  0.81134500  0.63516900  1.0
  Si  Si17  1  0.04939200  0.95079700  0.28992800  1.0
  Si  Si18  1  0.82335700  0.60838200  0.19202700  1.0
  Si  Si19  1  0.04066300  0.41829000  0.80492600  1.0

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