Mg2Si3

传统材料 TRA

MP-ID: mp-1073021 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073021

Elements

Sites

Density

2.3082

g/cm³

Volume

382.34

Å³

Cell a

3.7692

Cell b

6.1592

Cell c

17.4079

α Angle

83.29

β Angle

83.92

γ Angle

72.81

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
5.13	17.2396	28.7	(0,0,1)
15.12	5.8602	12.1	(0,1,0)
15.42	5.7465	4.8	(0,0,3)
15.53	5.7073	16.7	(0,1,1)
16.41	5.4020	8.3	(0,1,-1)
17.52	5.0630	2.2	(0,1,2)
19.06	4.6552	1.4	(0,1,-2)
20.61	4.3099	4.0	(0,0,4)
20.65	4.3013	7.8	(0,1,3)
22.63	3.9298	31.6	(0,1,-3)
24.51	3.6317	6.0	(0,1,4)
24.80	3.5906	2.4	(1,0,0)
24.96	3.5673	1.3	(1,1,1)
25.72	3.4636	3.8	(1,0,-1)
25.84	3.4479	1.2	(0,0,5)
25.89	3.4409	1.4	(1,1,2)
26.16	3.4067	2.6	(1,0,2)
26.29	3.3902	4.7	(1,1,-1)
26.76	3.3317	6.7	(0,1,-4)
27.62	3.2295	4.9	(1,0,-2)
27.80	3.2096	2.8	(1,1,3)
28.30	3.1535	32.8	(1,0,3)
28.41	3.1417	31.2	(1,1,-2)
28.84	3.0961	7.6	(0,1,5)

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Energy Properties

Formation Energy/atom

0.15756

eV/atom

Energy/atom

-3.74981

eV/atom

Energy above Hull

0.2227

eV/atom

Uncorrected Energy

-3.7924

eV/atom

Volume/atom

19.12

Å³

c/a Ratio

4.6185

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

0.518

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjbim aaaeaqfm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073021

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073021, 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   3.76916400
_cell_length_b   6.15921997
_cell_length_c   17.40786021
_cell_angle_alpha   83.28809049
_cell_angle_beta   83.92262449
_cell_angle_gamma   72.80973697
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg8 Si12'
_cell_volume   382.34146026
_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  0.29259000  0.99307000  0.24138900  1.0
  Mg  Mg1  1  0.04299600  0.92442600  0.75679800  1.0
  Mg  Mg2  1  0.39274400  0.93874500  0.05793700  1.0
  Mg  Mg3  1  0.86514900  0.16245700  0.91169800  1.0
  Mg  Mg4  1  0.77955900  0.46629800  0.74511200  1.0
  Mg  Mg5  1  0.57058500  0.43472500  0.24936800  1.0
  Mg  Mg6  1  0.92003400  0.39105500  0.56609700  1.0
  Mg  Mg7  1  0.42892200  0.52138100  0.41947300  1.0
  Si  Si8  1  0.72138600  0.36729200  0.04572600  1.0
  Si  Si9  1  0.04127300  0.65640200  0.98582500  1.0
  Si  Si10  1  0.18423700  0.35977600  0.13338600  1.0
  Si  Si11  1  0.55037600  0.80434900  0.88667300  1.0
  Si  Si12  1  0.45699600  0.20355600  0.67038100  1.0
  Si  Si13  1  0.89618300  0.70352800  0.31435900  1.0
  Si  Si14  1  0.22764400  0.78948200  0.54311900  1.0
  Si  Si15  1  0.12216100  0.11232800  0.44741000  1.0
  Si  Si16  1  0.66681800  0.82703100  0.62831700  1.0
  Si  Si17  1  0.68214300  0.07609800  0.36444800  1.0
  Si  Si18  1  0.95077300  0.74399800  0.17104000  1.0
  Si  Si19  1  0.20729300  0.52398000  0.86138300  1.0

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