Mg2Si3

传统材料 TRA

MP-ID: mp-1073130 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073130

Elements

Sites

Density

2.4013

g/cm³

Volume

367.52

Å³

Cell a

6.7934

Cell b

5.4347

Cell c

14.1296

α Angle

68.87

β Angle

95.37

γ Angle

55.16

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
7.29	12.1285	7.7	(0,0,1)
14.61	6.0643	2.9	(0,0,2)
15.90	5.5724	22.1	(1,0,-1)
17.11	5.1838	3.4	(1,1,1)
17.64	5.0275	3.0	(1,1,0)
17.74	4.9986	2.7	(1,0,-2)
19.54	4.5426	2.5	(1,1,2)
20.12	4.4125	6.7	(0,1,2)
20.39	4.3564	1.3	(0,1,1)
20.93	4.2444	4.5	(1,1,-1)
21.28	4.1755	4.7	(1,0,1)
21.99	4.0429	1.6	(0,0,3)
22.03	4.0345	1.2	(1,0,-3)
23.13	3.8457	3.0	(0,1,0)
24.10	3.6935	2.9	(1,1,3)
25.99	3.4290	2.3	(1,1,-2)
26.79	3.3273	6.7	(1,0,2)
26.87	3.3178	1.6	(2,1,-1)
27.66	3.2252	4.9	(0,1,-1)
29.33	3.0456	4.0	(2,1,-2)
29.46	3.0321	6.7	(0,0,4)
29.87	2.9915	9.6	(1,1,4)
32.27	2.7744	5.4	(1,-1,-3)
32.31	2.7711	1.9	(1,-1,-2)

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Energy Properties

Formation Energy/atom

0.25794

eV/atom

Energy/atom

-3.64944

eV/atom

Energy above Hull

0.3231

eV/atom

Uncorrected Energy

-3.6920

eV/atom

Volume/atom

18.38

Å³

c/a Ratio

2.0799

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

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

0.467

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjbnj aaaeaxiy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073130

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073130, 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   6.79344237
_cell_length_b   5.43466185
_cell_length_c   14.12962748
_cell_angle_alpha   68.87014262
_cell_angle_beta   95.37371103
_cell_angle_gamma   55.15973619
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg8 Si12'
_cell_volume   367.51980524
_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  0.99403900  0.07531300  0.24303300  1.0
  Mg  Mg1  1  0.05760000  0.23520800  0.77798300  1.0
  Mg  Mg2  1  0.02944500  0.88812900  0.01513700  1.0
  Mg  Mg3  1  0.85524200  0.57302900  0.95638100  1.0
  Mg  Mg4  1  0.53468300  0.83373100  0.73128400  1.0
  Mg  Mg5  1  0.44795600  0.37563100  0.24674100  1.0
  Mg  Mg6  1  0.61910600  0.59780400  0.54289500  1.0
  Mg  Mg7  1  0.46502800  0.25800100  0.48730100  1.0
  Si  Si8  1  0.55383400  0.42767300  0.03181700  1.0
  Si  Si9  1  0.36935300  0.03164500  0.98085500  1.0
  Si  Si10  1  0.73734800  0.80188800  0.13954400  1.0
  Si  Si11  1  0.32483300  0.53267600  0.85861200  1.0
  Si  Si12  1  0.92753900  0.89043700  0.69345800  1.0
  Si  Si13  1  0.05063600  0.47216200  0.32854200  1.0
  Si  Si14  1  0.13239100  0.09084100  0.56253100  1.0
  Si  Si15  1  0.90858000  0.75644100  0.44217800  1.0
  Si  Si16  1  0.23919200  0.52954200  0.62778000  1.0
  Si  Si17  1  0.79612700  0.32161900  0.39570300  1.0
  Si  Si18  1  0.31001100  0.09523200  0.14429000  1.0
  Si  Si19  1  0.64704100  0.21281300  0.79385500  1.0

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