Mg2Si3

传统材料 TRA

MP-ID: mp-1073154 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073154

Elements

Sites

Density

2.3938

g/cm³

Volume

368.66

Å³

Cell a

4.1363

Cell b

5.8617

Cell c

16.1774

α Angle

96.63

β Angle

89.84

γ Angle

108.76

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
16.37	5.4163	2.5	(0,1,-1)
16.56	5.3529	1.1	(0,0,3)
17.64	5.0280	2.2	(0,1,1)
20.63	4.3064	29.0	(0,1,2)
22.14	4.0146	4.1	(0,0,4)
23.19	3.8350	1.9	(1,0,-1)
23.23	3.8286	1.6	(1,-1,0)
23.59	3.7710	1.8	(1,0,1)
23.63	3.7654	2.5	(1,-1,1)
24.16	3.6842	2.1	(1,-1,-1)
25.68	3.4686	2.6	(1,0,2)
26.27	3.3927	3.6	(1,-1,-2)
27.74	3.2159	2.0	(1,0,-3)
27.78	3.2117	5.6	(0,0,5)
27.99	3.1878	2.4	(1,-1,3)
28.74	3.1059	5.7	(1,0,3)
29.33	3.0452	5.6	(1,-1,-3)
31.33	2.8551	1.3	(1,0,-4)
31.50	2.8400	1.7	(1,-1,4)
32.30	2.7715	2.1	(0,2,-1)
32.53	2.7527	8.2	(1,0,4)
33.03	2.7122	19.0	(1,1,-2)
33.03	2.7117	35.1	(1,1,1)
33.08	2.7081	33.8	(0,2,-2)

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Energy Properties

Formation Energy/atom

0.15110

eV/atom

Energy/atom

-3.75628

eV/atom

Energy above Hull

0.2163

eV/atom

Uncorrected Energy

-3.7989

eV/atom

Volume/atom

18.43

Å³

c/a Ratio

3.9111

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

0.522

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjboh aaaeaxbq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073154

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073154, 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   4.13628700
_cell_length_b   5.86166385
_cell_length_c   16.17739257
_cell_angle_alpha   96.62708564
_cell_angle_beta   89.84175933
_cell_angle_gamma   108.76073474
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg8 Si12'
_cell_volume   368.66247876
_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  0.35836500  0.72359300  0.24647600  1.0
  Mg  Mg1  1  0.64163500  0.27640700  0.75352400  1.0
  Mg  Mg2  1  0.17963800  0.36153400  0.05674300  1.0
  Mg  Mg3  1  0.82036200  0.63846600  0.94325700  1.0
  Mg  Mg4  1  0.91938700  0.83948100  0.74063200  1.0
  Mg  Mg5  1  0.08061300  0.16051900  0.25936800  1.0
  Mg  Mg6  1  0.68061600  0.35924800  0.56091700  1.0
  Mg  Mg7  1  0.31938400  0.64075200  0.43908300  1.0
  Si  Si8  1  0.49324600  0.98520100  0.07746300  1.0
  Si  Si9  1  0.09685800  0.21479000  0.88330600  1.0
  Si  Si10  1  0.90314200  0.78521000  0.11669400  1.0
  Si  Si11  1  0.50675400  0.01479900  0.92253700  1.0
  Si  Si12  1  0.24578300  0.49981000  0.67439000  1.0
  Si  Si13  1  0.75421700  0.50019000  0.32561000  1.0
  Si  Si14  1  0.92362800  0.84752600  0.54532200  1.0
  Si  Si15  1  0.07637200  0.15247400  0.45467800  1.0
  Si  Si16  1  0.44231000  0.89196500  0.62605900  1.0
  Si  Si17  1  0.55769000  0.10803500  0.37394100  1.0
  Si  Si18  1  0.69319200  0.39278800  0.17301500  1.0
  Si  Si19  1  0.30680800  0.60721200  0.82698500  1.0

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