Mg2Si3

传统材料 TRA

MP-ID: mp-1073075 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073075

Elements

Sites

Density

2.3314

g/cm³

Volume

378.54

Å³

Cell a

4.6619

Cell b

5.6142

Cell c

14.8866

α Angle

99.78

β Angle

97.62

γ Angle

94.49

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
6.09	14.5077	47.8	(0,0,1)
12.20	7.2539	11.6	(0,0,2)
16.11	5.5031	12.9	(0,1,0)
16.15	5.4880	17.3	(0,1,-1)
18.26	4.8598	9.6	(0,1,1)
18.35	4.8359	1.5	(0,0,3)
18.37	4.8288	2.6	(0,1,-2)
19.31	4.5961	1.4	(1,0,0)
19.37	4.5817	3.8	(1,0,-1)
21.29	4.1726	1.4	(1,0,-2)
21.98	4.0434	3.7	(0,1,2)
22.15	4.0137	5.3	(0,1,-3)
23.91	3.7218	6.2	(1,-1,0)
24.42	3.6453	3.4	(1,0,2)
24.66	3.6099	4.6	(1,0,-3)
24.68	3.6077	8.7	(1,-1,1)
24.71	3.6023	3.1	(1,-1,-1)
25.86	3.4451	1.3	(1,1,-1)
26.67	3.3429	2.2	(1,1,-2)
26.67	3.3428	1.6	(0,1,3)
26.86	3.3193	6.7	(0,1,-4)
26.89	3.3155	8.8	(1,-1,2)
26.96	3.3072	1.4	(1,-1,-2)
28.55	3.1265	2.6	(1,1,1)

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Energy Properties

Formation Energy/atom

0.28131

eV/atom

Energy/atom

-3.62607

eV/atom

Energy above Hull

0.3465

eV/atom

Uncorrected Energy

-3.6687

eV/atom

Volume/atom

18.93

Å³

c/a Ratio

3.1932

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

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)

aaacjbla aaaeappy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073075

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073075, 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   4.66194200
_cell_length_b   5.61420898
_cell_length_c   14.88664479
_cell_angle_alpha   99.77837652
_cell_angle_beta   97.61939209
_cell_angle_gamma   94.49404452
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg8 Si12'
_cell_volume   378.54424201
_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  0.84062000  0.32268500  0.84264300  1.0
  Mg  Mg1  1  0.44809400  0.89602700  0.22365800  1.0
  Mg  Mg2  1  0.45729600  0.73956400  0.92457700  1.0
  Mg  Mg3  1  0.00548600  0.05006000  0.00084300  1.0
  Mg  Mg4  1  0.60591900  0.43222400  0.27231300  1.0
  Mg  Mg5  1  0.24817300  0.53983500  0.70969500  1.0
  Mg  Mg6  1  0.26467000  0.24391100  0.40702400  1.0
  Mg  Mg7  1  0.85914200  0.55134600  0.50980300  1.0
  Si  Si8  1  0.50811900  0.33689100  0.00292400  1.0
  Si  Si9  1  0.84440800  0.71561200  0.09228700  1.0
  Si  Si10  1  0.93457400  0.81859700  0.82025900  1.0
  Si  Si11  1  0.20414400  0.45055700  0.12545500  1.0
  Si  Si12  1  0.75587000  0.98284300  0.41710500  1.0
  Si  Si13  1  0.65958300  0.86744200  0.66731200  1.0
  Si  Si14  1  0.39026300  0.81466600  0.50322700  1.0
  Si  Si15  1  0.03961900  0.07063900  0.58509600  1.0
  Si  Si16  1  0.11012900  0.69975000  0.35211000  1.0
  Si  Si17  1  0.56990600  0.25626400  0.60165000  1.0
  Si  Si18  1  0.27294000  0.07956200  0.74476900  1.0
  Si  Si19  1  0.98138900  0.13156700  0.19734100  1.0

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