Mg2Si3
传统材料 TRAMP-ID: mp-1073116 · Space group: P-1 (#2)
Basic Information
Formula
Mg2Si3
MP-ID
mp-1073116
Elements
2
Sites
10
Density
2.2731
g/cm³
Volume
194.13
ų
Cell a
5.2729
Å
Cell b
5.9854
Å
Cell c
6.2092
Å
α Angle
89.19
°
β Angle
83.44
°
γ Angle
85.68
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.36 | 6.1685 | 4.4 | (0,0,1) |
| 14.84 | 5.9683 | 2.0 | (0,1,0) |
| 16.97 | 5.2240 | 7.1 | (1,0,0) |
| 20.65 | 4.3013 | 2.9 | (0,1,1) |
| 20.77 | 4.2772 | 9.3 | (0,1,-1) |
| 21.00 | 4.2303 | 2.7 | (1,0,1) |
| 23.45 | 3.7939 | 5.7 | (1,-1,0) |
| 23.53 | 3.7804 | 11.9 | (1,0,-1) |
| 25.01 | 3.5603 | 16.5 | (1,1,1) |
| 26.60 | 3.3517 | 14.6 | (1,-1,1) |
| 27.28 | 3.2688 | 12.0 | (1,1,-1) |
| 28.58 | 3.1235 | 3.6 | (1,-1,-1) |
| 28.95 | 3.0842 | 11.6 | (0,0,2) |
| 29.94 | 2.9841 | 9.9 | (0,2,0) |
| 31.98 | 2.7986 | 94.4 | (1,0,2) |
| 32.61 | 2.7463 | 4.0 | (0,1,2) |
| 32.76 | 2.7337 | 1.2 | (0,1,-2) |
| 33.28 | 2.6922 | 5.1 | (0,2,1) |
| 33.46 | 2.6781 | 100.0 | (1,2,0) |
| 35.44 | 2.5330 | 1.1 | (1,0,-2) |
| 35.69 | 2.5154 | 5.2 | (1,2,1) |
| 35.74 | 2.5121 | 1.1 | (1,-2,0) |
| 35.78 | 2.5097 | 4.5 | (2,0,1) |
| 36.05 | 2.4913 | 8.6 | (1,-1,2) |
Energy Properties
Formation Energy/atom
0.18675
eV/atom
Energy/atom
-3.72063
eV/atom
Energy above Hull
0.2519
eV/atom
Uncorrected Energy
-3.7632
eV/atom
Volume/atom
19.41
ų
c/a Ratio
1.1776
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
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
A
Score
0.499
Family
Binary Alloy
Matrix Element
Si · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1073116
Reference Citation
The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073116, 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 5.27292300
_cell_length_b 5.98535633
_cell_length_c 6.20923075
_cell_angle_alpha 89.18777969
_cell_angle_beta 83.43944254
_cell_angle_gamma 85.68110180
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Si3
_chemical_formula_sum 'Mg4 Si6'
_cell_volume 194.12618000
_cell_formula_units_Z 2
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 0.99642600 0.74039500 0.07112100 1.0
Mg Mg1 1 0.75719900 0.88625500 0.52748500 1.0
Mg Mg2 1 0.24280100 0.11374500 0.47251500 1.0
Mg Mg3 1 0.00357400 0.25960500 0.92887900 1.0
Si Si4 1 0.80988500 0.39088200 0.54059100 1.0
Si Si5 1 0.19011500 0.60911800 0.45940900 1.0
Si Si6 1 0.39413600 0.94673300 0.85380800 1.0
Si Si7 1 0.57647600 0.44897800 0.22260400 1.0
Si Si8 1 0.42352400 0.55102200 0.77739600 1.0
Si Si9 1 0.60586400 0.05326700 0.14619200 1.0
