Mg2Si3

传统材料 TRA

MP-ID: mp-1073210 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073210

Elements

Sites

Density

2.2241

g/cm³

Volume

396.81

Å³

Cell a

4.9326

Cell b

5.4586

Cell c

14.7977

α Angle

93.91

β Angle

92.31

γ Angle

92.33

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
5.99	14.7496	11.1	(0,0,1)
12.00	7.3748	89.6	(0,0,2)
16.29	5.4407	1.3	(0,1,0)
16.97	5.2244	2.9	(0,1,-1)
17.77	4.9925	5.5	(0,1,1)
18.02	4.9240	1.8	(1,0,0)
18.04	4.9165	2.4	(0,0,3)
18.75	4.7323	26.6	(1,0,-1)
19.25	4.6112	88.5	(1,0,1)
19.59	4.5321	7.5	(0,1,-2)
21.26	4.1792	2.2	(1,0,-2)
23.53	3.7816	40.8	(0,1,-3)
24.14	3.6874	4.2	(0,0,4)
24.69	3.6054	9.5	(1,-1,-1)
24.91	3.5743	5.5	(1,1,0)
25.04	3.5567	5.0	(1,0,-3)
25.18	3.5368	8.1	(1,1,-1)
26.16	3.4065	16.0	(1,0,3)
26.60	3.3509	7.2	(1,-1,2)
26.87	3.3186	43.6	(1,1,-2)
26.94	3.3100	22.7	(1,-1,-2)
28.27	3.1566	11.4	(0,1,-4)
29.75	3.0034	1.5	(1,1,-3)
29.83	2.9950	6.3	(1,-1,3)

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Energy Properties

Formation Energy/atom

0.26979

eV/atom

Energy/atom

-3.63759

eV/atom

Energy above Hull

0.3350

eV/atom

Uncorrected Energy

-3.6802

eV/atom

Volume/atom

19.84

Å³

c/a Ratio

3.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

0.467

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjbqv aaaeawfc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073210

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073210, 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   4.93263000
_cell_length_b   5.45857965
_cell_length_c   14.79772680
_cell_angle_alpha   93.90655746
_cell_angle_beta   92.30516816
_cell_angle_gamma   92.32864107
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg8 Si12'
_cell_volume   396.80753871
_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  0.99337400  0.81074400  0.23364000  1.0
  Mg  Mg1  1  0.98186900  0.81869100  0.78885400  1.0
  Mg  Mg2  1  0.86531300  0.61935300  0.03952500  1.0
  Mg  Mg3  1  0.07713200  0.19433700  0.94486000  1.0
  Mg  Mg4  1  0.46092600  0.43942600  0.69422400  1.0
  Mg  Mg5  1  0.46136800  0.22552400  0.27387300  1.0
  Mg  Mg6  1  0.43752400  0.91952600  0.58571600  1.0
  Mg  Mg7  1  0.65794100  0.50313500  0.46125600  1.0
  Si  Si8  1  0.33625100  0.71459600  0.96188200  1.0
  Si  Si9  1  0.60540000  0.10082200  0.02970100  1.0
  Si  Si10  1  0.32285700  0.39800700  0.11151200  1.0
  Si  Si11  1  0.63019500  0.45989400  0.86903000  1.0
  Si  Si12  1  0.96628400  0.60796400  0.62206200  1.0
  Si  Si13  1  0.97330900  0.25345100  0.35361200  1.0
  Si  Si14  1  0.90110200  0.95163300  0.48290100  1.0
  Si  Si15  1  0.19200300  0.33391700  0.51081300  1.0
  Si  Si16  1  0.94423600  0.14641000  0.64498500  1.0
  Si  Si17  1  0.18777900  0.67206200  0.39102600  1.0
  Si  Si18  1  0.49120900  0.81452800  0.14591900  1.0
  Si  Si19  1  0.51390500  0.01622600  0.85459000  1.0

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