Mg2Si3

传统材料 TRA

MP-ID: mp-1073208 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073208

Elements

Sites

Density

2.4815

g/cm³

Volume

355.64

Å³

Cell a

3.7326

Cell b

5.0920

Cell c

19.9502

α Angle

89.64

β Angle

95.02

γ Angle

109.64

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
4.45	19.8675	1.9	(0,0,1)
17.86	4.9669	1.9	(0,0,4)
18.51	4.7942	1.6	(0,1,0)
18.93	4.6869	2.6	(0,1,-1)
19.15	4.6345	3.0	(0,1,1)
20.77	4.2767	54.9	(0,1,2)
22.63	3.9297	1.6	(0,1,-3)
23.17	3.8388	5.4	(0,1,3)
26.25	3.3956	9.7	(1,0,1)
26.88	3.3167	10.0	(1,-1,-2)
31.52	2.8382	1.6	(0,0,7)
32.48	2.7565	17.7	(0,1,-6)
32.52	2.7537	2.6	(1,0,-5)
32.60	2.7466	13.2	(1,0,4)
32.77	2.7333	5.0	(1,-1,4)
33.26	2.6935	13.5	(1,-1,-5)
35.59	2.5226	19.8	(1,0,-6)
35.69	2.5160	55.8	(1,0,5)
35.78	2.5098	20.1	(1,-1,5)
36.17	2.4834	28.9	(0,0,8)
36.34	2.4723	51.7	(1,-1,-6)
36.39	2.4691	1.6	(0,1,-7)
36.46	2.4645	30.1	(1,1,-1)
36.53	2.4601	53.7	(1,1,0)

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Energy Properties

Formation Energy/atom

0.20531

eV/atom

Energy/atom

-3.70207

eV/atom

Energy above Hull

0.2705

eV/atom

Uncorrected Energy

-3.7447

eV/atom

Volume/atom

17.78

Å³

c/a Ratio

5.3448

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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

0.486

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjbqs aaaearvq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073208

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073208, 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   3.73260900
_cell_length_b   5.09196313
_cell_length_c   19.95019562
_cell_angle_alpha   89.63776628
_cell_angle_beta   95.02385619
_cell_angle_gamma   109.64100966
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg8 Si12'
_cell_volume   355.63789245
_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  0.36079700  0.41947800  0.31231700  1.0
  Mg  Mg1  1  0.63920300  0.58052200  0.68768300  1.0
  Mg  Mg2  1  0.83043400  0.20843600  0.44228900  1.0
  Mg  Mg3  1  0.16956600  0.79156400  0.55771100  1.0
  Mg  Mg4  1  0.99714700  0.22570400  0.78357200  1.0
  Mg  Mg5  1  0.00285300  0.77429600  0.21642800  1.0
  Mg  Mg6  1  0.99632400  0.06861300  0.92656900  1.0
  Mg  Mg7  1  0.00367600  0.93138700  0.07343100  1.0
  Si  Si8  1  0.54190900  0.63895500  0.44974300  1.0
  Si  Si9  1  0.45809100  0.36104500  0.55025700  1.0
  Si  Si10  1  0.08920700  0.81094200  0.37542900  1.0
  Si  Si11  1  0.91079300  0.18905800  0.62457100  1.0
  Si  Si12  1  0.29315500  0.79280400  0.81522800  1.0
  Si  Si13  1  0.70684500  0.20719600  0.18477200  1.0
  Si  Si14  1  0.29187400  0.62576400  0.96782300  1.0
  Si  Si15  1  0.70812600  0.37423600  0.03217700  1.0
  Si  Si16  1  0.69842200  0.53111800  0.87410000  1.0
  Si  Si17  1  0.30157800  0.46888200  0.12590000  1.0
  Si  Si18  1  0.65318200  0.00961000  0.30022700  1.0
  Si  Si19  1  0.34681800  0.99039000  0.69977300  1.0

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