Mg2Si3

传统材料 TRA

MP-ID: mp-1073065 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073065

Elements

Sites

Density

2.4315

g/cm³

Volume

181.48

Å³

Cell a

3.5272

Cell b

6.1028

Cell c

9.1356

α Angle

99.28

β Angle

100.04

γ Angle

106.05

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
10.08	8.7728	5.5	(0,0,1)
15.49	5.7194	18.5	(0,1,0)
16.52	5.3649	32.3	(0,1,-1)
20.24	4.3864	3.3	(0,0,2)
22.65	3.9252	22.2	(0,1,-2)
27.03	3.2982	9.2	(1,0,0)
27.51	3.2422	9.5	(1,-1,-1)
28.25	3.1594	3.4	(0,1,2)
29.54	3.0235	8.2	(1,-1,1)
29.90	2.9880	7.3	(1,0,-2)
30.57	2.9243	8.0	(0,0,3)
30.66	2.9156	5.8	(0,2,-1)
31.09	2.8763	33.3	(1,0,1)
31.12	2.8742	13.2	(0,1,-3)
31.28	2.8597	5.1	(0,2,0)
31.89	2.8063	45.0	(1,-1,-2)
33.40	2.6824	37.5	(0,2,-2)
34.02	2.6357	31.3	(1,1,-1)
34.47	2.6016	36.3	(1,-2,0)
35.09	2.5573	62.7	(0,2,1)
35.42	2.5341	26.4	(1,1,0)
35.71	2.5145	92.9	(1,1,-2)
35.81	2.5075	79.6	(1,-2,1)
36.20	2.4813	49.3	(1,-2,-1)

Get direct link

Energy Properties

Formation Energy/atom

0.15068

eV/atom

Energy/atom

-3.75670

eV/atom

Energy above Hull

0.2158

eV/atom

Uncorrected Energy

-3.7993

eV/atom

Volume/atom

18.15

Å³

c/a Ratio

2.5900

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0096

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

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

0.523

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjbkq aaadxury

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073065

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073065, 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   3.52720300
_cell_length_b   6.10275235
_cell_length_c   9.13555484
_cell_angle_alpha   99.27575279
_cell_angle_beta   100.03635049
_cell_angle_gamma   106.05257688
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg4 Si6'
_cell_volume   181.47704251
_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  0.41648200  0.71380200  0.59026100  1.0
  Mg  Mg1  1  0.58351800  0.28619800  0.40973900  1.0
  Mg  Mg2  1  0.74229500  0.09179100  0.88348800  1.0
  Mg  Mg3  1  0.25770500  0.90820900  0.11651200  1.0
  Si  Si4  1  0.51660800  0.61456100  0.90146800  1.0
  Si  Si5  1  0.48339200  0.38543900  0.09853200  1.0
  Si  Si6  1  0.84888600  0.43931500  0.71966200  1.0
  Si  Si7  1  0.15111400  0.56068500  0.28033800  1.0
  Si  Si8  1  0.14150000  0.11505000  0.63252700  1.0
  Si  Si9  1  0.85850000  0.88495000  0.36747300  1.0

Get direct link