Mg2Si3

传统材料 TRA

MP-ID: mp-1073015 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073015

Elements

Sites

Density

2.3492

g/cm³

Volume

375.66

Å³

Cell a

3.9552

Cell b

5.8757

Cell c

16.4259

α Angle

94.81

β Angle

94.36

γ Angle

97.50

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
5.42	16.3044	1.9	(0,0,1)
10.85	8.1522	2.5	(0,0,2)
15.28	5.7991	16.4	(0,1,0)
15.73	5.6352	21.7	(0,1,-1)
16.31	5.4348	3.9	(0,0,3)
16.71	5.3071	1.5	(0,1,1)
19.61	4.5269	8.1	(0,1,2)
21.32	4.1678	24.8	(0,1,-3)
21.80	4.0761	7.2	(0,0,4)
22.77	3.9061	2.3	(1,0,0)
22.94	3.8768	4.5	(1,0,-1)
23.47	3.7901	1.3	(0,1,3)
23.89	3.7251	3.7	(1,0,1)
24.39	3.6501	6.7	(1,0,-2)
25.49	3.4944	1.1	(0,1,-4)
25.68	3.4688	2.5	(1,-1,0)
26.15	3.4077	7.6	(1,0,2)
26.38	3.3782	14.2	(1,-1,1)
26.91	3.3131	3.2	(1,0,-3)
27.35	3.2609	2.5	(0,0,5)
27.73	3.2168	3.1	(1,-1,-2)
27.92	3.1951	3.0	(0,1,4)
28.17	3.1676	1.1	(1,-1,2)
29.13	3.0652	3.8	(1,1,-1)

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Energy Properties

Formation Energy/atom

0.18472

eV/atom

Energy/atom

-3.72266

eV/atom

Energy above Hull

0.2499

eV/atom

Uncorrected Energy

-3.7653

eV/atom

Volume/atom

18.78

Å³

c/a Ratio

4.1530

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

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

0.500

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjbiq aaaeambp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073015

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073015, 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   3.95522400
_cell_length_b   5.87568081
_cell_length_c   16.42587660
_cell_angle_alpha   94.81267352
_cell_angle_beta   94.35922214
_cell_angle_gamma   97.50287941
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg8 Si12'
_cell_volume   375.66480806
_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  0.41630300  0.95941400  0.77041100  1.0
  Mg  Mg1  1  0.55246000  0.00560300  0.22012500  1.0
  Mg  Mg2  1  0.96908600  0.97257900  0.94395600  1.0
  Mg  Mg3  1  0.41531100  0.69335200  0.05665100  1.0
  Mg  Mg4  1  0.52503000  0.49604300  0.27893400  1.0
  Mg  Mg5  1  0.62274800  0.49752600  0.72868300  1.0
  Mg  Mg6  1  0.65055900  0.81384300  0.44531100  1.0
  Mg  Mg7  1  0.11523200  0.52857600  0.55031500  1.0
  Si  Si8  1  0.81328000  0.46815100  0.95009000  1.0
  Si  Si9  1  0.52525000  0.20689800  0.05396500  1.0
  Si  Si10  1  0.34947500  0.62335200  0.87536600  1.0
  Si  Si11  1  0.05741800  0.27998900  0.14340800  1.0
  Si  Si12  1  0.10304000  0.80821500  0.32762600  1.0
  Si  Si13  1  0.04991800  0.19602500  0.66354500  1.0
  Si  Si14  1  0.56883000  0.30456900  0.44059800  1.0
  Si  Si15  1  0.51339700  0.15846700  0.57386300  1.0
  Si  Si16  1  0.03650000  0.20981000  0.35558000  1.0
  Si  Si17  1  0.73025300  0.82402300  0.62198100  1.0
  Si  Si18  1  0.00613700  0.26870500  0.82434300  1.0
  Si  Si19  1  0.97964000  0.68483800  0.17528800  1.0

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