Mg2Si3

传统材料 TRA

MP-ID: mp-1073181 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073181

Elements

Sites

Density

2.5187

g/cm³

Volume

350.39

Å³

Cell a

4.6689

Cell b

5.4035

Cell c

15.2252

α Angle

91.72

β Angle

94.18

γ Angle

113.57

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
11.68	7.5764	5.3	(0,0,2)
20.81	4.2678	5.3	(0,1,-2)
21.13	4.2047	1.3	(1,0,-1)
21.94	4.0513	1.1	(1,-1,-1)
22.10	4.0220	8.6	(0,1,2)
22.19	4.0063	2.4	(1,0,1)
22.35	3.9775	2.5	(1,-1,1)
23.48	3.7882	2.6	(0,0,4)
27.27	3.2706	2.0	(1,-1,-3)
30.65	2.9168	3.1	(0,1,4)
33.68	2.6615	1.0	(0,1,-5)
33.93	2.6419	4.4	(1,1,1)
34.41	2.6067	5.3	(1,-2,-1)
34.70	2.5854	21.7	(1,0,-5)
35.55	2.5255	27.3	(0,0,6)
35.74	2.5121	3.7	(0,1,5)
35.74	2.5120	1.4	(1,-2,2)
35.89	2.5021	43.8	(1,1,-3)
36.03	2.4931	21.3	(1,-1,-5)
36.36	2.4711	6.9	(0,2,0)
36.46	2.4644	6.6	(0,2,-1)
37.24	2.4142	12.5	(0,2,1)
37.33	2.4091	13.5	(1,-1,5)
37.55	2.3955	6.3	(0,2,-2)

Get direct link

Energy Properties

Formation Energy/atom

0.20365

eV/atom

Energy/atom

-3.70373

eV/atom

Energy above Hull

0.2688

eV/atom

Uncorrected Energy

-3.7463

eV/atom

Volume/atom

17.52

Å³

c/a Ratio

3.2610

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

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

0.487

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjbpf aaaeatda

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073181

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073181, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Mg2Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66893500
_cell_length_b   5.40346530
_cell_length_c   15.22518923
_cell_angle_alpha   91.72167069
_cell_angle_beta   94.17829818
_cell_angle_gamma   113.57130506
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg8 Si12'
_cell_volume   350.38653787
_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  0.82537900  0.69267300  0.49017300  1.0
  Mg  Mg1  1  0.64248400  0.30574500  0.99086800  1.0
  Mg  Mg2  1  0.97134200  0.96233400  0.68448000  1.0
  Mg  Mg3  1  0.47494900  0.93324300  0.82116200  1.0
  Mg  Mg4  1  0.35751600  0.69425500  0.00913200  1.0
  Mg  Mg5  1  0.17462100  0.30732700  0.50982700  1.0
  Mg  Mg6  1  0.52505100  0.06675700  0.17883800  1.0
  Mg  Mg7  1  0.02865800  0.03766600  0.31552000  1.0
  Si  Si8  1  0.26973900  0.55366500  0.68530800  1.0
  Si  Si9  1  0.75247900  0.50505400  0.80872400  1.0
  Si  Si10  1  0.68442700  0.37661200  0.64868100  1.0
  Si  Si11  1  0.17659800  0.32242600  0.84026200  1.0
  Si  Si12  1  0.02093200  0.08648300  0.07940200  1.0
  Si  Si13  1  0.56464800  0.07580300  0.42338000  1.0
  Si  Si14  1  0.82340200  0.67757400  0.15973800  1.0
  Si  Si15  1  0.73026100  0.44633500  0.31469200  1.0
  Si  Si16  1  0.24752100  0.49494600  0.19127600  1.0
  Si  Si17  1  0.31557300  0.62338800  0.35131900  1.0
  Si  Si18  1  0.43535200  0.92419700  0.57662000  1.0
  Si  Si19  1  0.97906800  0.91351700  0.92059800  1.0

Get direct link