Mg2Si3

传统材料 TRA

MP-ID: mp-1073061 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073061

Elements

Sites

Density

2.5387

g/cm³

Volume

347.63

Å³

Cell a

4.5392

Cell b

5.4715

Cell c

15.4643

α Angle

91.59

β Angle

97.49

γ Angle

113.59

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
11.59	7.6365	4.7	(0,0,2)
20.37	4.3595	5.8	(0,1,-2)
21.62	4.1101	1.5	(1,0,0)
21.69	4.0966	1.3	(1,-1,0)
22.00	4.0402	3.1	(1,-1,-1)
22.11	4.0212	4.5	(0,1,2)
22.93	3.8783	1.0	(1,-1,1)
22.94	3.8776	1.1	(1,0,-2)
23.30	3.8183	3.4	(0,0,4)
30.70	2.9123	1.3	(0,1,4)
33.00	2.7144	6.2	(0,1,-5)
33.40	2.6825	1.7	(1,1,0)
33.74	2.6568	1.8	(1,1,-2)
34.04	2.6341	1.8	(1,-2,-1)
34.11	2.6286	1.6	(1,-2,1)
34.44	2.6041	10.6	(1,0,4)
34.80	2.5778	1.4	(1,1,1)
35.18	2.5507	11.1	(1,-1,-5)
35.26	2.5455	23.9	(0,0,6)
35.53	2.5263	1.7	(1,-2,-2)
35.78	2.5095	1.9	(0,1,5)
35.92	2.5000	3.7	(0,2,-1)
35.96	2.4974	5.9	(0,2,0)
36.87	2.4379	7.2	(0,2,-2)

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Energy Properties

Formation Energy/atom

0.20485

eV/atom

Energy/atom

-3.70253

eV/atom

Energy above Hull

0.2700

eV/atom

Uncorrected Energy

-3.7451

eV/atom

Volume/atom

17.38

Å³

c/a Ratio

3.4068

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0040

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

0.487

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjbkk aaaeawcr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073061

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073061, 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   4.53922900
_cell_length_b   5.47151356
_cell_length_c   15.46430706
_cell_angle_alpha   91.59394767
_cell_angle_beta   97.48558618
_cell_angle_gamma   113.58930253
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg8 Si12'
_cell_volume   347.63065491
_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  0.72419700  0.60897400  0.73810400  1.0
  Mg  Mg1  1  0.85542400  0.37899500  0.23473900  1.0
  Mg  Mg2  1  0.98292200  0.93722400  0.93181800  1.0
  Mg  Mg3  1  0.58074500  0.99165600  0.06329400  1.0
  Mg  Mg4  1  0.56843600  0.78562600  0.25428800  1.0
  Mg  Mg5  1  0.04678400  0.23348700  0.76449900  1.0
  Mg  Mg6  1  0.86762000  0.21967800  0.42624400  1.0
  Mg  Mg7  1  0.79364700  0.90611700  0.57384000  1.0
  Si  Si8  1  0.28523600  0.52371100  0.94207900  1.0
  Si  Si9  1  0.30503200  0.39107900  0.10547700  1.0
  Si  Si10  1  0.66981300  0.32024900  0.89784900  1.0
  Si  Si11  1  0.86759700  0.56329000  0.05742500  1.0
  Si  Si12  1  0.26702000  0.10966200  0.32689200  1.0
  Si  Si13  1  0.39045700  0.00006900  0.67520200  1.0
  Si  Si14  1  0.53409900  0.55969800  0.41108200  1.0
  Si  Si15  1  0.49394000  0.32186700  0.55643300  1.0
  Si  Si16  1  0.15381600  0.79037300  0.44019000  1.0
  Si  Si17  1  0.10872700  0.53245200  0.60298100  1.0
  Si  Si18  1  0.38988100  0.86106500  0.82975700  1.0
  Si  Si19  1  0.11445500  0.96479500  0.16790500  1.0

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