Mg2Si3

Traditional Materials TRA

MP-ID: mp-1073199 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073199

Elements

Sites

Density

2.2996

g/cm³

Volume

383.77

Å³

Cell a

3.9341

Cell b

5.8610

Cell c

17.0069

α Angle

93.29

β Angle

95.77

γ Angle

99.45

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
5.24	16.8726	7.8	(0,0,1)
10.49	8.4363	1.0	(0,0,2)
15.37	5.7651	5.5	(0,1,0)
15.76	5.6242	2.7	(0,0,3)
15.87	5.5855	35.2	(0,1,-1)
16.62	5.3340	19.0	(0,1,1)
19.29	4.6013	1.3	(0,1,2)
21.06	4.2182	16.9	(0,0,4)
21.22	4.1863	6.9	(0,1,-3)
22.91	3.8824	7.6	(0,1,3)
23.06	3.8564	2.0	(1,0,0)
23.08	3.8542	3.4	(1,0,-1)
24.24	3.6715	8.5	(1,0,1)
24.28	3.6656	1.2	(1,0,-2)
25.21	3.5333	1.7	(0,1,-4)
25.50	3.4935	1.6	(1,-1,0)
25.75	3.4593	20.3	(1,-1,-1)
26.34	3.3838	15.4	(1,-1,1)
26.46	3.3680	2.4	(1,0,2)
26.52	3.3605	14.9	(1,0,-3)
27.08	3.2931	2.3	(1,-1,-2)
27.12	3.2884	2.0	(0,1,4)
29.34	3.0444	4.6	(1,-1,-3)
29.51	3.0268	29.8	(1,0,3)

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Energy Properties

Formation Energy/atom

0.18430

eV/atom

Energy/atom

-3.72308

eV/atom

Energy above Hull

0.2495

eV/atom

Uncorrected Energy

-3.7657

eV/atom

Volume/atom

19.19

Å³

c/a Ratio

4.3229

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

0.500

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjbql aaaeaodg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073199

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073199, 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

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Raw CIF Data

# generated using pymatgen
data_Mg2Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93410400
_cell_length_b   5.86100030
_cell_length_c   17.00687748
_cell_angle_alpha   93.28669266
_cell_angle_beta   95.77447772
_cell_angle_gamma   99.44846235
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg8 Si12'
_cell_volume   383.76704827
_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  0.29500800  0.76806400  0.53196000  1.0
  Mg  Mg1  1  0.93996900  0.72281000  0.96625700  1.0
  Mg  Mg2  1  0.86523600  0.54549100  0.65924400  1.0
  Mg  Mg3  1  0.94580400  0.94273600  0.80963900  1.0
  Mg  Mg4  1  0.06003100  0.27719000  0.03374300  1.0
  Mg  Mg5  1  0.70499200  0.23193600  0.46804000  1.0
  Mg  Mg6  1  0.05419600  0.05726400  0.19036100  1.0
  Mg  Mg7  1  0.13476400  0.45450900  0.34075600  1.0
  Si  Si8  1  0.47972900  0.15067500  0.71324400  1.0
  Si  Si9  1  0.79133400  0.45413700  0.81318700  1.0
  Si  Si10  1  0.89744300  0.00100200  0.64127300  1.0
  Si  Si11  1  0.31327900  0.39419800  0.89351100  1.0
  Si  Si12  1  0.50900700  0.97125000  0.07425000  1.0
  Si  Si13  1  0.72679400  0.70788400  0.41910200  1.0
  Si  Si14  1  0.20866600  0.54586300  0.18681300  1.0
  Si  Si15  1  0.52027100  0.84932500  0.28675600  1.0
  Si  Si16  1  0.68672100  0.60580200  0.10648900  1.0
  Si  Si17  1  0.10255700  0.99899800  0.35872700  1.0
  Si  Si18  1  0.27320600  0.29211600  0.58089800  1.0
  Si  Si19  1  0.49099300  0.02875000  0.92575000  1.0

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