Mg2Si3

传统材料 TRA

MP-ID: mp-1073121 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073121

Elements

Sites

Density

2.3852

g/cm³

Volume

370.00

Å³

Cell a

3.6144

Cell b

6.0305

Cell c

17.8475

α Angle

81.55

β Angle

85.10

γ Angle

74.29

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
5.01	17.6335	7.3	(0,0,1)
15.07	5.8778	1.4	(0,0,3)
15.39	5.7568	8.6	(0,1,0)
15.56	5.6937	18.3	(0,1,1)
16.81	5.2753	3.8	(0,1,-1)
17.28	5.1332	3.2	(0,1,2)
19.47	4.5584	8.5	(0,1,-2)
20.14	4.4084	2.9	(0,0,4)
20.15	4.4071	3.0	(0,1,3)
22.98	3.8706	9.4	(0,1,-3)
23.79	3.7409	1.4	(0,1,4)
25.63	3.4755	1.9	(1,0,0)
26.12	3.4122	1.0	(1,1,1)
26.37	3.3793	3.7	(1,0,-1)
26.96	3.3072	4.2	(1,1,2)
27.12	3.2875	1.5	(1,0,2)
27.36	3.2599	2.7	(1,1,-1)
27.91	3.1967	2.9	(0,1,5)
30.50	2.9308	17.0	(1,0,-3)
31.07	2.8784	10.0	(0,2,0)
31.22	2.8652	24.2	(1,1,4)
31.41	2.8479	2.7	(0,1,-5)
31.42	2.8468	3.5	(0,2,2)
32.02	2.7951	7.1	(1,0,4)

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Energy Properties

Formation Energy/atom

0.18116

eV/atom

Energy/atom

-3.72622

eV/atom

Energy above Hull

0.2463

eV/atom

Uncorrected Energy

-3.7688

eV/atom

Volume/atom

18.50

Å³

c/a Ratio

4.9379

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

0.502

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjbna aaaeapmf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073121

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073121, 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   3.61442800
_cell_length_b   6.03049903
_cell_length_c   17.84751606
_cell_angle_alpha   81.54988999
_cell_angle_beta   85.10287056
_cell_angle_gamma   74.29411516
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg8 Si12'
_cell_volume   370.00417614
_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  0.84451700  0.12836900  0.20718700  1.0
  Mg  Mg1  1  0.66211000  0.85989000  0.76210000  1.0
  Mg  Mg2  1  0.01928400  0.90207400  0.05965600  1.0
  Mg  Mg3  1  0.42464000  0.22486800  0.94479500  1.0
  Mg  Mg4  1  0.41177000  0.39939400  0.74112600  1.0
  Mg  Mg5  1  0.10896100  0.47764500  0.29236200  1.0
  Mg  Mg6  1  0.54292900  0.35717000  0.56237800  1.0
  Mg  Mg7  1  0.94646000  0.69426900  0.44066400  1.0
  Si  Si8  1  0.80525300  0.37383800  0.05468900  1.0
  Si  Si9  1  0.65184900  0.70620800  0.95748400  1.0
  Si  Si10  1  0.22291100  0.47119000  0.13953300  1.0
  Si  Si11  1  0.19330700  0.68929100  0.87058300  1.0
  Si  Si12  1  0.12980200  0.05598200  0.65588000  1.0
  Si  Si13  1  0.39910300  0.86015200  0.31671600  1.0
  Si  Si14  1  0.32877400  0.86769500  0.54072200  1.0
  Si  Si15  1  0.15254500  0.22071900  0.44764400  1.0
  Si  Si16  1  0.86338300  0.70815900  0.62559100  1.0
  Si  Si17  1  0.73903100  0.13329900  0.35957700  1.0
  Si  Si18  1  0.54505600  0.75366800  0.18635300  1.0
  Si  Si19  1  0.00817500  0.11617000  0.83485300  1.0

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