Mg2Si3

传统材料 TRA

MP-ID: mp-1073122 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073122

Elements

Sites

Density

2.2243

g/cm³

Volume

396.77

Å³

Cell a

3.7108

Cell b

5.7436

Cell c

19.3515

α Angle

89.22

β Angle

93.90

γ Angle

105.37

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
4.58	19.3065	83.3	(0,0,1)
9.16	9.6533	16.0	(0,0,2)
13.76	6.4355	6.9	(0,0,3)
16.00	5.5381	24.7	(0,1,0)
16.67	5.3171	17.7	(0,1,1)
18.38	4.8266	22.7	(0,0,4)
18.43	4.8131	23.7	(0,1,-2)
18.51	4.7944	12.8	(0,1,2)
21.12	4.2072	7.2	(0,1,-3)
21.21	4.1884	32.0	(0,1,3)
23.03	3.8613	3.9	(0,0,5)
24.41	3.6468	16.5	(0,1,-4)
24.52	3.6306	1.5	(0,1,4)
24.94	3.5701	2.9	(1,0,0)
25.68	3.4694	8.2	(1,0,1)
25.87	3.4446	3.5	(1,-1,0)
26.00	3.4277	3.8	(1,-1,-1)
26.03	3.4236	21.6	(1,0,-2)
26.94	3.3094	29.3	(1,-1,-2)
27.20	3.2780	29.4	(1,0,2)
27.72	3.2178	4.9	(0,0,6)
27.76	3.2142	53.2	(1,0,-3)
28.04	3.1828	66.4	(1,-1,2)
28.11	3.1742	34.5	(0,1,-5)

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Energy Properties

Formation Energy/atom

0.20193

eV/atom

Energy/atom

-3.70545

eV/atom

Energy above Hull

0.2671

eV/atom

Uncorrected Energy

-3.7481

eV/atom

Volume/atom

19.84

Å³

c/a Ratio

5.2150

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

0.489

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjbnd aaaeanch

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073122

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073122, 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   3.71075200
_cell_length_b   5.74363189
_cell_length_c   19.35145266
_cell_angle_alpha   89.21647473
_cell_angle_beta   93.89723806
_cell_angle_gamma   105.37030007
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg8 Si12'
_cell_volume   396.76576680
_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  0.01429100  0.61982900  0.85812500  1.0
  Mg  Mg1  1  0.87928900  0.18522200  0.23003000  1.0
  Mg  Mg2  1  0.28142900  0.10913300  0.94106300  1.0
  Mg  Mg3  1  0.76441000  0.00672500  0.07496900  1.0
  Mg  Mg4  1  0.18263000  0.74608400  0.30641600  1.0
  Mg  Mg5  1  0.17930500  0.46033100  0.71338600  1.0
  Mg  Mg6  1  0.64802700  0.67509800  0.45358300  1.0
  Mg  Mg7  1  0.08893500  0.32134600  0.55802600  1.0
  Si  Si8  1  0.60139400  0.72696300  0.95675100  1.0
  Si  Si9  1  0.47157600  0.43378500  0.04754300  1.0
  Si  Si10  1  0.91852300  0.15179900  0.81749900  1.0
  Si  Si11  1  0.02419800  0.49412700  0.12254200  1.0
  Si  Si12  1  0.90496900  0.08347200  0.37185200  1.0
  Si  Si13  1  0.58807000  0.07252200  0.64914200  1.0
  Si  Si14  1  0.46357500  0.16446700  0.45433400  1.0
  Si  Si15  1  0.21659800  0.83766800  0.55388900  1.0
  Si  Si16  1  0.52114900  0.36913800  0.33538500  1.0
  Si  Si17  1  0.68684400  0.68846100  0.62257900  1.0
  Si  Si18  1  0.33221500  0.97721600  0.75992100  1.0
  Si  Si19  1  0.23241100  0.87657000  0.17305400  1.0

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