Mg2Si3

传统材料 TRA

MP-ID: mp-1073041 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073041

Elements

Sites

Density

2.3426

g/cm³

Volume

376.73

Å³

Cell a

3.6824

Cell b

6.0486

Cell c

17.7037

α Angle

87.23

β Angle

84.59

γ Angle

73.73

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
5.02	17.6203	27.2	(0,0,1)
15.08	5.8734	7.1	(0,0,3)
15.26	5.8047	2.3	(0,1,0)
15.97	5.5511	6.8	(0,1,1)
16.19	5.4762	11.1	(0,1,-1)
18.11	4.8989	2.0	(0,1,2)
18.50	4.7971	4.5	(0,1,-2)
20.16	4.4051	6.3	(0,0,4)
21.27	4.1766	11.0	(0,1,3)
21.77	4.0822	56.4	(0,1,-3)
25.10	3.5483	2.1	(0,1,4)
25.29	3.5222	4.0	(1,0,0)
25.37	3.5112	5.1	(1,0,1)
25.66	3.4711	2.9	(0,1,-4)
25.69	3.4676	8.1	(1,1,0)
26.22	3.3993	2.7	(1,0,-1)
26.45	3.3699	4.8	(1,0,2)
26.68	3.3418	2.1	(1,1,-1)
26.70	3.3385	7.0	(1,1,2)
28.06	3.1795	1.5	(1,0,-2)
28.43	3.1396	9.9	(1,0,3)
28.56	3.1255	11.0	(1,1,-2)
29.35	3.0434	1.1	(0,1,5)
29.96	2.9823	4.0	(0,1,-5)

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Energy Properties

Formation Energy/atom

0.15895

eV/atom

Energy/atom

-3.74842

eV/atom

Energy above Hull

0.2241

eV/atom

Uncorrected Energy

-3.7910

eV/atom

Volume/atom

18.84

Å³

c/a Ratio

4.8077

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.517

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjbte aaaeaxsu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073041

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073041, 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   3.68235200
_cell_length_b   6.04856294
_cell_length_c   17.70373329
_cell_angle_alpha   87.23356874
_cell_angle_beta   84.58930635
_cell_angle_gamma   73.72584855
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg8 Si12'
_cell_volume   376.72976266
_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  0.61287400  0.01078500  0.74231800  1.0
  Mg  Mg1  1  0.84606500  0.04422500  0.14948900  1.0
  Mg  Mg2  1  0.93982800  0.25118500  0.85354400  1.0
  Mg  Mg3  1  0.57044900  0.69441000  0.04531600  1.0
  Mg  Mg4  1  0.68587800  0.32953100  0.29565100  1.0
  Mg  Mg5  1  0.32516100  0.58677700  0.75224000  1.0
  Mg  Mg6  1  0.00402000  0.56828700  0.42757600  1.0
  Mg  Mg7  1  0.48245300  0.46284300  0.57659800  1.0
  Si  Si8  1  0.25690900  0.31171600  0.02319600  1.0
  Si  Si9  1  0.87629300  0.05421800  0.99404500  1.0
  Si  Si10  1  0.67932000  0.82825200  0.88535400  1.0
  Si  Si11  1  0.14296000  0.43902600  0.15582700  1.0
  Si  Si12  1  0.89340200  0.82515000  0.29513600  1.0
  Si  Si13  1  0.99830400  0.30906000  0.68522600  1.0
  Si  Si14  1  0.66395000  0.17792000  0.45447300  1.0
  Si  Si15  1  0.77409900  0.86813200  0.54838200  1.0
  Si  Si16  1  0.26270200  0.05302200  0.37326500  1.0
  Si  Si17  1  0.20924400  0.92038600  0.63204500  1.0
  Si  Si18  1  0.27553400  0.56711700  0.90947900  1.0
  Si  Si19  1  0.50035500  0.69799100  0.20087900  1.0

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