Mg2Si3

传统材料 TRA

MP-ID: mp-1073308 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073308

Elements

Sites

Density

2.3713

g/cm³

Volume

186.08

Å³

Cell a

4.2584

Cell b

5.5385

Cell c

8.4939

α Angle

77.90

β Angle

82.46

γ Angle

72.27

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
10.68	8.2834	7.5	(0,0,1)
17.09	5.1895	3.6	(0,1,0)
18.47	4.8032	2.6	(0,1,1)
21.45	4.1417	2.1	(0,0,2)
23.71	3.7528	8.5	(1,1,0)
23.77	3.7434	3.4	(1,0,1)
24.98	3.5645	14.9	(0,1,2)
29.73	3.0046	15.4	(1,0,2)
29.92	2.9860	12.9	(0,1,-2)
31.69	2.8232	100.0	(1,-1,0)
32.02	2.7948	18.5	(1,0,-2)
32.43	2.7611	19.7	(0,0,3)
33.03	2.7117	21.0	(1,-1,-1)
33.92	2.6425	15.0	(0,1,3)
34.31	2.6137	1.8	(0,2,1)
34.57	2.5947	17.0	(0,2,0)
34.59	2.5932	28.6	(1,2,1)
35.30	2.5428	11.5	(1,1,-2)
35.36	2.5386	48.8	(1,2,0)
36.40	2.4683	20.2	(1,1,3)
37.22	2.4155	38.0	(1,2,2)
37.45	2.4016	15.6	(0,2,2)
37.70	2.3859	3.8	(1,-1,-2)
38.11	2.3615	17.7	(1,0,3)

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Energy Properties

Formation Energy/atom

0.16637

eV/atom

Energy/atom

-3.74101

eV/atom

Energy above Hull

0.2315

eV/atom

Uncorrected Energy

-3.7836

eV/atom

Volume/atom

18.61

Å³

c/a Ratio

1.9946

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

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

0.512

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjbvh aaaeaaue

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073308

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073308, 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   4.25838700
_cell_length_b   5.53847412
_cell_length_c   8.49390429
_cell_angle_alpha   77.89677246
_cell_angle_beta   82.46148230
_cell_angle_gamma   72.26875824
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg4 Si6'
_cell_volume   186.08218895
_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  0.34418500  0.81877400  0.92692000  1.0
  Mg  Mg1  1  0.65581500  0.18122600  0.07308000  1.0
  Mg  Mg2  1  0.72785000  0.20276200  0.69884200  1.0
  Mg  Mg3  1  0.27215000  0.79723800  0.30115800  1.0
  Si  Si4  1  0.45286500  0.84481200  0.61199100  1.0
  Si  Si5  1  0.96853100  0.38552200  0.38256900  1.0
  Si  Si6  1  0.03146900  0.61447800  0.61743100  1.0
  Si  Si7  1  0.54713500  0.15518800  0.38800900  1.0
  Si  Si8  1  0.12848000  0.37384800  0.89075000  1.0
  Si  Si9  1  0.87152000  0.62615200  0.10925000  1.0

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