Mg2Si3

传统材料 TRA

MP-ID: mp-1073059 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073059

Elements

Sites

Density

2.3700

g/cm³

Volume

372.37

Å³

Cell a

4.5156

Cell b

5.2423

Cell c

17.0693

α Angle

92.59

β Angle

95.63

γ Angle

111.62

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
5.22	16.9212	9.6	(0,0,1)
10.46	8.4606	7.9	(0,0,2)
18.28	4.8545	4.3	(0,1,0)
18.57	4.7790	17.8	(0,1,-1)
20.27	4.3802	7.2	(0,1,-2)
22.60	3.9336	12.4	(1,0,1)
22.69	3.9196	2.5	(1,-1,-1)
23.10	3.8506	5.3	(0,1,-3)
24.24	3.6711	1.0	(1,-1,-2)
26.33	3.3842	7.3	(0,0,5)
26.71	3.3380	10.8	(0,1,-4)
28.15	3.1705	7.9	(1,0,-4)
28.16	3.1689	5.8	(1,0,3)
29.20	3.0589	5.2	(0,1,4)
30.09	2.9698	3.0	(1,-1,-4)
31.73	2.8202	23.3	(0,0,6)
31.94	2.8016	46.7	(1,0,-5)
31.96	2.8002	10.3	(1,0,4)
32.91	2.7216	24.1	(1,1,-1)
33.18	2.7001	42.6	(1,1,0)
33.95	2.6403	25.4	(1,-1,-5)
34.30	2.6144	1.6	(1,1,1)
34.94	2.5679	12.6	(1,1,-3)
35.12	2.5552	28.1	(1,-2,0)

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Energy Properties

Formation Energy/atom

0.14131

eV/atom

Energy/atom

-3.76607

eV/atom

Energy above Hull

0.2065

eV/atom

Uncorrected Energy

-3.8087

eV/atom

Volume/atom

18.62

Å³

c/a Ratio

3.7801

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

0.529

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjbkg aaaeaocg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073059

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073059, 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   4.51556700
_cell_length_b   5.24228365
_cell_length_c   17.06932751
_cell_angle_alpha   92.58962112
_cell_angle_beta   95.63133544
_cell_angle_gamma   111.62199152
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg8 Si12'
_cell_volume   372.37079825
_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  0.01314600  0.89465500  0.78361100  1.0
  Mg  Mg1  1  0.98685400  0.10534500  0.21638900  1.0
  Mg  Mg2  1  0.65343900  0.32207100  0.91224800  1.0
  Mg  Mg3  1  0.34656100  0.67792900  0.08775200  1.0
  Mg  Mg4  1  0.35511100  0.70500200  0.29950100  1.0
  Mg  Mg5  1  0.64488900  0.29499800  0.70049900  1.0
  Mg  Mg6  1  0.05658100  0.14692700  0.40503000  1.0
  Mg  Mg7  1  0.94341900  0.85307300  0.59497000  1.0
  Si  Si8  1  0.92073300  0.90779600  0.93639300  1.0
  Si  Si9  1  0.67394500  0.27503800  0.08084600  1.0
  Si  Si10  1  0.32605500  0.72496200  0.91915400  1.0
  Si  Si11  1  0.07926700  0.09220400  0.06360700  1.0
  Si  Si12  1  0.57265600  0.26255100  0.30909000  1.0
  Si  Si13  1  0.42734400  0.73744900  0.69091000  1.0
  Si  Si14  1  0.36283100  0.75569000  0.47476500  1.0
  Si  Si15  1  0.63716900  0.24431000  0.52523500  1.0
  Si  Si16  1  0.76835300  0.57936500  0.42614500  1.0
  Si  Si17  1  0.23164700  0.42063500  0.57385500  1.0
  Si  Si18  1  0.21864400  0.44905900  0.79634000  1.0
  Si  Si19  1  0.78135600  0.55094100  0.20366000  1.0

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