Mg2Si3

传统材料 TRA

MP-ID: mp-1072989 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1072989

Elements

Sites

Density

2.2236

g/cm³

Volume

396.90

Å³

Cell a

3.7347

Cell b

5.8243

Cell c

18.2666

α Angle

89.55

β Angle

87.43

γ Angle

89.32

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
4.84	18.2478	73.6	(0,0,1)
9.69	9.1239	2.9	(0,0,2)
14.56	6.0826	20.4	(0,0,3)
15.21	5.8237	1.3	(0,1,0)
15.94	5.5598	18.3	(0,1,1)
16.01	5.5363	23.1	(0,1,-1)
18.01	4.9253	14.8	(0,1,2)
18.13	4.8928	3.1	(0,1,-2)
19.46	4.5619	2.3	(0,0,4)
21.04	4.2220	6.0	(0,1,3)
21.20	4.1913	10.8	(0,1,-3)
23.85	3.7307	12.9	(1,0,0)
24.13	3.6876	3.3	(1,0,1)
24.39	3.6496	24.6	(0,0,5)
24.57	3.6235	14.4	(1,0,-1)
24.70	3.6041	12.7	(0,1,4)
24.88	3.5786	3.3	(0,1,-4)
25.39	3.5085	39.3	(1,0,2)
26.21	3.4004	5.6	(1,0,-2)
27.48	3.2455	27.2	(1,0,3)
28.26	3.1580	3.0	(1,1,0)
28.48	3.1338	3.9	(1,1,1)
28.56	3.1251	4.1	(1,-1,0)
28.62	3.1187	58.5	(1,0,-3)

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Energy Properties

Formation Energy/atom

0.16093

eV/atom

Energy/atom

-3.74645

eV/atom

Energy above Hull

0.2261

eV/atom

Uncorrected Energy

-3.7891

eV/atom

Volume/atom

19.84

Å³

c/a Ratio

4.8910

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

0.516

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjbhd aaaeatlq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1072989

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1072989, 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   3.73470700
_cell_length_b   5.82426044
_cell_length_c   18.26657593
_cell_angle_alpha   89.55172016
_cell_angle_beta   87.43420998
_cell_angle_gamma   89.31978446
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg8 Si12'
_cell_volume   396.89596278
_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  0.18784600  0.79836900  0.19406000  1.0
  Mg  Mg1  1  0.54341700  0.12535900  0.77649100  1.0
  Mg  Mg2  1  0.20914400  0.13174400  0.06192300  1.0
  Mg  Mg3  1  0.55066200  0.87923300  0.92846600  1.0
  Mg  Mg4  1  0.57084700  0.59225300  0.72118700  1.0
  Mg  Mg5  1  0.17686200  0.26386900  0.28812300  1.0
  Mg  Mg6  1  0.15410200  0.69807000  0.56117600  1.0
  Mg  Mg7  1  0.67664300  0.46767000  0.42964500  1.0
  Si  Si8  1  0.24681700  0.62360400  0.03864700  1.0
  Si  Si9  1  0.42387800  0.36111800  0.93441900  1.0
  Si  Si10  1  0.73046800  0.53003500  0.11605400  1.0
  Si  Si11  1  0.94676600  0.41782300  0.85392300  1.0
  Si  Si12  1  0.06649000  0.90483400  0.69009000  1.0
  Si  Si13  1  0.68107500  0.97009300  0.37090900  1.0
  Si  Si14  1  0.15179200  0.23376800  0.53440600  1.0
  Si  Si15  1  0.66078500  0.00120100  0.50116400  1.0
  Si  Si16  1  0.08909600  0.29637400  0.66541000  1.0
  Si  Si17  1  0.19141200  0.73171400  0.33948500  1.0
  Si  Si18  1  0.69664500  0.16158100  0.17483600  1.0
  Si  Si19  1  0.04538000  0.81126600  0.81950500  1.0

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