Mg2Si3

传统材料 TRA

MP-ID: mp-1073037 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073037

Elements

Sites

Density

2.4803

g/cm³

Volume

355.81

Å³

Cell a

4.0829

Cell b

5.3677

Cell c

17.4459

α Angle

84.53

β Angle

84.17

γ Angle

69.61

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
5.10	17.3199	4.1	(0,0,1)
10.21	8.6599	11.4	(0,0,2)
15.35	5.7733	1.1	(0,0,3)
17.66	5.0211	8.5	(0,1,0)
18.08	4.9077	2.9	(0,1,1)
18.71	4.7416	8.6	(0,1,-1)
19.86	4.4703	8.3	(0,1,2)
21.02	4.2274	4.7	(0,1,-2)
22.71	3.9154	3.0	(0,1,3)
23.30	3.8169	5.4	(1,0,0)
23.92	3.7202	7.1	(1,1,1)
24.24	3.6714	2.0	(1,0,-1)
24.96	3.5678	4.2	(1,1,2)
26.30	3.3887	3.8	(0,1,4)
28.06	3.1795	7.4	(0,1,-4)
30.06	2.9733	3.6	(1,0,4)
30.13	2.9657	2.7	(1,1,-3)
30.98	2.8867	1.8	(0,0,6)
32.38	2.7646	19.2	(1,0,-4)
33.22	2.6970	25.4	(1,1,5)
33.62	2.6657	11.0	(1,1,-4)
33.64	2.6640	16.1	(1,0,5)
34.02	2.6353	59.0	(1,-1,0)
34.34	2.6118	4.7	(1,-1,1)

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Energy Properties

Formation Energy/atom

0.14437

eV/atom

Energy/atom

-3.76301

eV/atom

Energy above Hull

0.2095

eV/atom

Uncorrected Energy

-3.8056

eV/atom

Volume/atom

17.79

Å³

c/a Ratio

4.2729

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

0.527

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjbtn aaaeawie

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073037

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073037, 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   4.08293600
_cell_length_b   5.36773055
_cell_length_c   17.44594085
_cell_angle_alpha   84.52857901
_cell_angle_beta   84.17356816
_cell_angle_gamma   69.61270693
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg8 Si12'
_cell_volume   355.80658947
_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  0.94585500  0.31441500  0.80244000  1.0
  Mg  Mg1  1  0.46585600  0.87380900  0.19888500  1.0
  Mg  Mg2  1  0.17212400  0.73845200  0.91068800  1.0
  Mg  Mg3  1  0.21329900  0.49319700  0.09504000  1.0
  Mg  Mg4  1  0.16189100  0.42505600  0.30018000  1.0
  Mg  Mg5  1  0.26895000  0.73288000  0.70208900  1.0
  Mg  Mg6  1  0.65791600  0.19132900  0.45001200  1.0
  Mg  Mg7  1  0.02114500  0.33907300  0.59340100  1.0
  Si  Si8  1  0.82517600  0.40079800  0.97540800  1.0
  Si  Si9  1  0.92778200  0.06687800  0.08243100  1.0
  Si  Si10  1  0.45875800  0.17026200  0.91660400  1.0
  Si  Si11  1  0.55021700  0.85045900  0.02832800  1.0
  Si  Si12  1  0.86130600  0.99368300  0.30512400  1.0
  Si  Si13  1  0.54947300  0.18294800  0.69842000  1.0
  Si  Si14  1  0.42412600  0.81044000  0.37501800  1.0
  Si  Si15  1  0.35659100  0.74988600  0.52336600  1.0
  Si  Si16  1  0.98427000  0.57058500  0.44657700  1.0
  Si  Si17  1  0.74590300  0.91018700  0.59145800  1.0
  Si  Si18  1  0.65654800  0.86734100  0.80856900  1.0
  Si  Si19  1  0.75363700  0.31831100  0.19612000  1.0

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