Mg2Si3

传统材料 TRA

MP-ID: mp-1072996 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1072996

Elements

Sites

Density

2.4028

g/cm³

Volume

367.29

Å³

Cell a

3.5524

Cell b

6.0692

Cell c

17.9801

α Angle

94.85

β Angle

94.40

γ Angle

107.00

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
9.93	8.9070	7.9	(0,0,2)
15.36	5.7674	8.2	(0,1,0)
15.61	5.6768	4.9	(0,1,-1)
16.68	5.3151	8.1	(0,1,1)
17.36	5.1097	33.9	(0,1,-2)
19.25	4.6109	2.5	(0,1,2)
19.94	4.4535	3.8	(0,0,4)
20.23	4.3906	15.7	(0,1,-3)
23.83	3.7333	10.6	(0,1,-4)
24.99	3.5628	1.1	(0,0,5)
26.26	3.3937	3.3	(1,-1,0)
26.33	3.3853	1.1	(1,0,-1)
26.39	3.3779	1.8	(1,0,0)
26.54	3.3591	3.5	(1,-1,-1)
27.39	3.2559	7.5	(1,0,1)
27.74	3.2154	11.6	(1,-1,-2)
28.53	3.1290	4.9	(1,-1,2)
28.99	3.0803	6.0	(1,0,-3)
29.26	3.0525	7.6	(1,0,2)
29.78	2.9998	8.9	(1,-1,-3)
30.10	2.9690	26.6	(0,0,6)
30.85	2.8984	4.1	(0,2,-1)
30.88	2.8958	3.2	(1,-1,3)
30.95	2.8896	7.3	(0,1,5)

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Energy Properties

Formation Energy/atom

0.18295

eV/atom

Energy/atom

-3.72443

eV/atom

Energy above Hull

0.2481

eV/atom

Uncorrected Energy

-3.7670

eV/atom

Volume/atom

18.36

Å³

c/a Ratio

5.0615

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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

0.501

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjbqa aaaeaqet

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1072996

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1072996, 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   3.55235000
_cell_length_b   6.06918544
_cell_length_c   17.98006139
_cell_angle_alpha   94.84886365
_cell_angle_beta   94.39972247
_cell_angle_gamma   106.99883422
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg8 Si12'
_cell_volume   367.28655951
_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  0.72486800  0.13671800  0.20245600  1.0
  Mg  Mg1  1  0.82690600  0.73752000  0.80479700  1.0
  Mg  Mg2  1  0.46665400  0.81578400  0.05534000  1.0
  Mg  Mg3  1  0.08673900  0.06796800  0.94660700  1.0
  Mg  Mg4  1  0.06884700  0.34503100  0.69690400  1.0
  Mg  Mg5  1  0.46280200  0.53800400  0.29750300  1.0
  Mg  Mg6  1  0.09306600  0.56168700  0.54598300  1.0
  Mg  Mg7  1  0.73569000  0.87482600  0.45384000  1.0
  Si  Si8  1  0.73613800  0.30399400  0.05193400  1.0
  Si  Si9  1  0.80241600  0.56669300  0.94963700  1.0
  Si  Si10  1  0.34777500  0.44832100  0.14174500  1.0
  Si  Si11  1  0.19597200  0.42272800  0.85735300  1.0
  Si  Si12  1  0.35008300  0.96180200  0.67827500  1.0
  Si  Si13  1  0.16926300  0.91824000  0.31564100  1.0
  Si  Si14  1  0.40343300  0.13691000  0.55376300  1.0
  Si  Si15  1  0.45280900  0.37268600  0.44101600  1.0
  Si  Si16  1  0.70716200  0.69271600  0.65730300  1.0
  Si  Si17  1  0.83335600  0.21753500  0.35488400  1.0
  Si  Si18  1  0.01157200  0.74969900  0.18168300  1.0
  Si  Si19  1  0.52426100  0.13115900  0.81322500  1.0

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