Mg2Si3

传统材料 TRA

MP-ID: mp-1073157 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073157

Elements

Sites

Density

2.3433

g/cm³

Volume

188.31

Å³

Cell a

4.8220

Cell b

5.8832

Cell c

7.3024

α Angle

97.87

β Angle

102.37

γ Angle

107.59

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
16.19	5.4751	28.2	(0,1,0)
18.32	4.8439	14.3	(0,1,-1)
20.07	4.4249	10.9	(1,0,0)
20.66	4.2984	1.3	(1,0,-1)
21.05	4.2202	3.7	(1,-1,0)
22.73	3.9120	10.7	(0,1,1)
23.63	3.7646	11.8	(1,-1,-1)
25.66	3.4715	1.1	(1,-1,1)
27.21	3.2769	4.3	(0,1,-2)
27.99	3.1876	15.0	(1,0,-2)
28.85	3.0949	15.8	(1,1,-1)
30.00	2.9786	6.4	(1,1,0)
31.79	2.8147	6.1	(1,-1,-2)
32.01	2.7957	6.2	(1,-2,0)
32.45	2.7594	1.2	(0,2,-1)
32.71	2.7375	58.0	(0,2,0)
33.20	2.6984	2.5	(1,1,-2)
33.35	2.6863	11.6	(0,1,2)
34.87	2.5729	23.3	(1,-1,2)
35.19	2.5506	22.2	(1,-2,-1)
36.92	2.4346	54.0	(1,0,2)
37.12	2.4220	15.7	(0,2,-2)
37.83	2.3784	25.8	(0,2,1)
37.95	2.3707	25.3	(2,-1,-1)

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Energy Properties

Formation Energy/atom

0.19895

eV/atom

Energy/atom

-3.70843

eV/atom

Energy above Hull

0.2641

eV/atom

Uncorrected Energy

-3.7510

eV/atom

Volume/atom

18.83

Å³

c/a Ratio

1.5144

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

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

0.491

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjbov aaaeaivv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073157

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073157, 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   4.82195000
_cell_length_b   5.88322366
_cell_length_c   7.30240886
_cell_angle_alpha   97.87090824
_cell_angle_beta   102.37149726
_cell_angle_gamma   107.58775322
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg4 Si6'
_cell_volume   188.31088361
_cell_formula_units_Z   2
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  0.19323800  0.81013100  0.89570900  1.0
  Mg  Mg1  1  0.80676200  0.18986900  0.10429100  1.0
  Mg  Mg2  1  0.67689900  0.24117900  0.68681500  1.0
  Mg  Mg3  1  0.32310100  0.75882100  0.31318500  1.0
  Si  Si4  1  0.19594200  0.41733900  0.56217200  1.0
  Si  Si5  1  0.80405800  0.58266100  0.43782800  1.0
  Si  Si6  1  0.63982400  0.77726200  0.69339400  1.0
  Si  Si7  1  0.36017600  0.22273800  0.30660600  1.0
  Si  Si8  1  0.28234300  0.31391700  0.91484700  1.0
  Si  Si9  1  0.71765700  0.68608300  0.08515300  1.0

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