Mg2Si3

传统材料 TRA

MP-ID: mp-1073164 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073164

Elements

Sites

Density

2.2603

g/cm³

Volume

390.45

Å³

Cell a

3.6848

Cell b

5.2928

Cell c

20.0728

α Angle

88.30

β Angle

86.26

γ Angle

89.30

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
4.41	20.0217	1.3	(0,0,1)
8.83	10.0109	2.1	(0,0,2)
13.27	6.6739	1.1	(0,0,3)
16.76	5.2902	15.1	(0,1,0)
17.21	5.1515	52.8	(0,1,1)
17.46	5.0786	7.8	(0,1,-1)
17.72	5.0054	1.9	(0,0,4)
18.74	4.7340	12.3	(0,1,2)
19.20	4.6225	10.7	(0,1,-2)
21.13	4.2052	6.2	(0,1,3)
21.74	4.0887	4.4	(0,1,-3)
24.12	3.6894	2.4	(0,1,4)
24.21	3.6767	1.4	(1,0,0)
24.84	3.5846	1.9	(0,1,-4)
24.90	3.5753	5.7	(1,0,-1)
25.26	3.5262	4.1	(1,0,2)
26.36	3.3810	15.9	(1,0,-2)
26.71	3.3370	33.6	(0,0,6)
26.92	3.3125	15.9	(1,0,3)
27.55	3.2381	2.5	(0,1,5)
28.34	3.1494	20.3	(0,1,-5)
28.47	3.1355	42.3	(1,0,-3)
29.19	3.0594	55.7	(1,0,4)
29.44	3.0338	2.5	(1,1,0)

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Energy Properties

Formation Energy/atom

0.09133

eV/atom

Energy/atom

-3.81605

eV/atom

Energy above Hull

0.1565

eV/atom

Uncorrected Energy

-3.8586

eV/atom

Volume/atom

19.52

Å³

c/a Ratio

5.4475

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

0.562

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjboq aaaeawdm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073164

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073164, 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   3.68475300
_cell_length_b   5.29275437
_cell_length_c   20.07281631
_cell_angle_alpha   88.30449142
_cell_angle_beta   86.26081556
_cell_angle_gamma   89.30322169
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg8 Si12'
_cell_volume   390.44503967
_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  0.73650800  0.05636500  0.21810300  1.0
  Mg  Mg1  1  0.44053200  0.84269900  0.78530500  1.0
  Mg  Mg2  1  0.29436600  0.83423700  0.07550400  1.0
  Mg  Mg3  1  0.90536600  0.05835200  0.92934600  1.0
  Mg  Mg4  1  0.96152300  0.38251000  0.72506400  1.0
  Mg  Mg5  1  0.20987400  0.55294700  0.28112200  1.0
  Mg  Mg6  1  0.07413000  0.51763200  0.56705800  1.0
  Mg  Mg7  1  0.65223200  0.77028900  0.42539500  1.0
  Si  Si8  1  0.35092900  0.32013500  0.01505200  1.0
  Si  Si9  1  0.85727300  0.57858100  0.98514900  1.0
  Si  Si10  1  0.26481200  0.32717100  0.13594100  1.0
  Si  Si11  1  0.92073600  0.56044900  0.86247200  1.0
  Si  Si12  1  0.03606500  0.99829100  0.63838600  1.0
  Si  Si13  1  0.19467500  0.02472100  0.32918800  1.0
  Si  Si14  1  0.09846200  0.02302500  0.51741300  1.0
  Si  Si15  1  0.60651400  0.27598900  0.48343500  1.0
  Si  Si16  1  0.53319000  0.72020300  0.65766700  1.0
  Si  Si17  1  0.68093200  0.28153100  0.36218700  1.0
  Si  Si18  1  0.74891000  0.58124500  0.17076100  1.0
  Si  Si19  1  0.43276100  0.29360800  0.83543400  1.0

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