Mg2Si3

传统材料 TRA

MP-ID: mp-1073146 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073146

Elements

Sites

Density

2.3959

g/cm³

Volume

368.34

Å³

Cell a

6.9228

Cell b

5.6051

Cell c

14.3087

α Angle

64.51

β Angle

93.66

γ Angle

54.42

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
7.57	11.6723	4.4	(0,0,1)
15.18	5.8362	3.2	(0,0,2)
15.74	5.6298	20.1	(1,0,-1)
16.48	5.3793	4.7	(1,1,1)
17.55	5.0537	4.8	(1,0,-2)
17.58	5.0449	4.1	(1,1,0)
18.72	4.7402	1.0	(1,1,2)
19.53	4.5452	3.2	(0,1,2)
20.42	4.3489	1.5	(0,1,1)
21.51	4.1305	2.3	(0,1,3)
21.53	4.1273	8.4	(1,1,-1)
21.84	4.0695	6.1	(1,0,1)
23.39	3.8033	1.8	(1,1,3)
23.88	3.7261	3.9	(0,1,0)
25.74	3.4606	4.7	(0,1,4)
25.79	3.4542	1.5	(2,1,0)
26.56	3.3556	2.5	(2,1,-1)
27.16	3.2827	4.3	(1,1,-2)
27.76	3.2138	24.9	(1,0,2)
27.99	3.1879	3.4	(1,0,-4)
29.05	3.0736	5.2	(0,1,-1)
29.41	3.0368	12.8	(1,1,4)
29.42	3.0361	1.6	(2,1,-2)
30.64	2.9181	29.9	(0,0,4)

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Energy Properties

Formation Energy/atom

0.20757

eV/atom

Energy/atom

-3.69981

eV/atom

Energy above Hull

0.2727

eV/atom

Uncorrected Energy

-3.7424

eV/atom

Volume/atom

18.42

Å³

c/a Ratio

2.0669

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0041

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.600

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.485

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjbnz aaaeaodo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073146

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073146, 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   6.92274508
_cell_length_b   5.60513987
_cell_length_c   14.30873763
_cell_angle_alpha   64.50766229
_cell_angle_beta   93.65895695
_cell_angle_gamma   54.41588633
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg8 Si12'
_cell_volume   368.34297450
_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  0.84959300  0.23326000  0.21812700  1.0
  Mg  Mg1  1  0.12301800  0.13333600  0.76465300  1.0
  Mg  Mg2  1  0.01862000  0.92615500  0.99340800  1.0
  Mg  Mg3  1  0.91674500  0.51196100  0.98728500  1.0
  Mg  Mg4  1  0.62861200  0.72048600  0.75016000  1.0
  Mg  Mg5  1  0.34433400  0.67595000  0.23114800  1.0
  Mg  Mg6  1  0.61021100  0.56015700  0.52346100  1.0
  Mg  Mg7  1  0.48224100  0.18862500  0.48865400  1.0
  Si  Si8  1  0.54118700  0.47418100  0.98255900  1.0
  Si  Si9  1  0.41128200  0.92702200  0.02115700  1.0
  Si  Si10  1  0.57537900  0.03340700  0.15211200  1.0
  Si  Si11  1  0.39190000  0.35443600  0.86163100  1.0
  Si  Si12  1  0.98127300  0.79831800  0.69660300  1.0
  Si  Si13  1  0.00855100  0.54528500  0.30832100  1.0
  Si  Si14  1  0.18417200  0.00236300  0.57916200  1.0
  Si  Si15  1  0.90487600  0.72991000  0.44708700  1.0
  Si  Si16  1  0.28529100  0.46647100  0.61568400  1.0
  Si  Si17  1  0.82452100  0.27038100  0.40130200  1.0
  Si  Si18  1  0.20473400  0.31373600  0.19129900  1.0
  Si  Si19  1  0.71343900  0.13437100  0.78610700  1.0

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