Mg2Si3

传统材料 TRA

MP-ID: mp-1073438 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073438

Elements

Sites

Density

2.1835

g/cm³

Volume

404.18

Å³

Cell a

4.0793

Cell b

6.2210

Cell c

16.4538

α Angle

80.56

β Angle

87.53

γ Angle

78.91

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
5.45	16.2299	16.2	(0,0,1)
10.90	8.1149	2.2	(0,0,2)
14.70	6.0273	3.8	(0,1,0)
16.39	5.4100	5.6	(0,0,3)
16.48	5.3784	1.0	(0,1,-1)
16.87	5.2545	24.5	(0,1,2)
19.69	4.5081	21.3	(0,1,-2)
20.24	4.3872	20.0	(0,1,3)
22.21	4.0028	1.5	(1,0,0)
22.95	3.8756	2.1	(1,0,-1)
23.78	3.7415	1.7	(0,1,-3)
24.30	3.6629	20.1	(1,1,1)
24.42	3.6446	4.0	(0,1,4)
25.47	3.4972	18.7	(1,1,-1)
25.56	3.4856	4.5	(1,1,2)
27.56	3.2363	1.3	(1,0,3)
27.75	3.2147	2.7	(1,1,-2)
27.88	3.1997	17.2	(1,1,3)
28.40	3.1426	5.2	(0,1,-4)
29.01	3.0784	2.3	(1,-1,0)
29.13	3.0651	6.1	(1,-1,-1)
29.27	3.0513	25.0	(0,2,1)
29.64	3.0137	19.8	(0,2,0)
29.94	2.9840	2.4	(0,2,2)

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Energy Properties

Formation Energy/atom

0.22746

eV/atom

Energy/atom

-3.67992

eV/atom

Energy above Hull

0.2926

eV/atom

Uncorrected Energy

-3.7225

eV/atom

Volume/atom

20.21

Å³

c/a Ratio

4.0335

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

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

0.472

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjcbc aaadzgka

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073438

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073438, 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   4.07929100
_cell_length_b   6.22100231
_cell_length_c   16.45375134
_cell_angle_alpha   80.56209738
_cell_angle_beta   87.52867723
_cell_angle_gamma   78.90785190
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg8 Si12'
_cell_volume   404.17585787
_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  0.81924800  0.26672900  0.95744900  1.0
  Mg  Mg1  1  0.04200500  0.73078800  0.52740300  1.0
  Mg  Mg2  1  0.39240400  0.30596500  0.79767300  1.0
  Mg  Mg3  1  0.65196500  0.75756600  0.72208700  1.0
  Mg  Mg4  1  0.95799500  0.26921200  0.47259700  1.0
  Mg  Mg5  1  0.18075200  0.73327100  0.04255100  1.0
  Mg  Mg6  1  0.34803500  0.24243400  0.27791300  1.0
  Mg  Mg7  1  0.60759600  0.69403500  0.20232700  1.0
  Si  Si8  1  0.05429000  0.99870000  0.77813300  1.0
  Si  Si9  1  0.86450700  0.34973000  0.67967500  1.0
  Si  Si10  1  0.34978800  0.64432800  0.88268200  1.0
  Si  Si11  1  0.37439800  0.34312000  0.60420500  1.0
  Si  Si12  1  0.55047700  0.01780800  0.42725400  1.0
  Si  Si13  1  0.22401800  0.13974600  0.09697600  1.0
  Si  Si14  1  0.13549300  0.65027000  0.32032500  1.0
  Si  Si15  1  0.94571000  0.00130000  0.22186700  1.0
  Si  Si16  1  0.62560200  0.65688000  0.39579500  1.0
  Si  Si17  1  0.65021200  0.35567200  0.11731800  1.0
  Si  Si18  1  0.77598200  0.86025400  0.90302400  1.0
  Si  Si19  1  0.44952300  0.98219200  0.57274600  1.0

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