Mg2Si3
传统材料 TRAMP-ID: mp-1073101 · Space group: P-1 (#2)
Basic Information
Formula
Mg2Si3
MP-ID
mp-1073101
Elements
2
Sites
10
Density
2.4453
g/cm³
Volume
180.45
ų
Cell a
4.7243
Å
Cell b
5.5599
Å
Cell c
7.8303
Å
α Angle
92.43
°
β Angle
102.61
°
γ Angle
114.58
°
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 |
|---|---|---|---|
| 19.77 | 4.4907 | 1.4 | (0,1,-1) |
| 21.03 | 4.2235 | 1.7 | (1,-1,0) |
| 21.59 | 4.1154 | 3.6 | (1,0,-1) |
| 22.66 | 3.9236 | 2.7 | (1,-1,-1) |
| 22.76 | 3.9074 | 9.2 | (0,1,1) |
| 23.55 | 3.7773 | 17.1 | (0,0,2) |
| 25.54 | 3.4879 | 2.5 | (1,-1,1) |
| 27.08 | 3.2934 | 1.6 | (1,0,1) |
| 32.68 | 2.7403 | 1.5 | (1,1,-1) |
| 33.55 | 2.6709 | 22.2 | (1,1,0) |
| 33.95 | 2.6408 | 19.6 | (1,-1,2) |
| 34.85 | 2.5742 | 19.8 | (1,-2,-1) |
| 35.01 | 2.5629 | 63.7 | (1,-2,1) |
| 35.65 | 2.5182 | 30.6 | (0,0,3) |
| 35.93 | 2.4994 | 8.4 | (0,2,0) |
| 36.06 | 2.4907 | 61.1 | (1,1,-2) |
| 36.08 | 2.4896 | 40.1 | (1,0,2) |
| 36.12 | 2.4869 | 3.9 | (0,2,-1) |
| 36.62 | 2.4539 | 13.4 | (1,0,-3) |
| 37.50 | 2.3984 | 9.6 | (0,1,-3) |
| 38.25 | 2.3530 | 100.0 | (2,-1,-1) |
| 38.43 | 2.3426 | 9.1 | (1,1,1) |
| 39.04 | 2.3070 | 24.4 | (1,-1,-3) |
| 39.09 | 2.3045 | 3.7 | (2,-1,0) |
Energy Properties
Formation Energy/atom
0.15273
eV/atom
Energy/atom
-3.75465
eV/atom
Energy above Hull
0.2179
eV/atom
Uncorrected Energy
-3.7972
eV/atom
Volume/atom
18.05
ų
c/a Ratio
1.6574
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0015
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
0.521
Family
Binary Alloy
Matrix Element
Si · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1073101
Reference Citation
The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073101, 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 4.72430300
_cell_length_b 5.55989090
_cell_length_c 7.83025431
_cell_angle_alpha 92.43412071
_cell_angle_beta 102.61237125
_cell_angle_gamma 114.57888912
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Si3
_chemical_formula_sum 'Mg4 Si6'
_cell_volume 180.45405818
_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 0.36470000 0.70527400 0.51662300 1.0
Mg Mg1 1 0.63530000 0.29472600 0.48337700 1.0
Mg Mg2 1 0.26272800 0.91631100 0.13172400 1.0
Mg Mg3 1 0.73727200 0.08368900 0.86827600 1.0
Si Si4 1 0.56827800 0.51227600 0.16355200 1.0
Si Si5 1 0.43172200 0.48772400 0.83644800 1.0
Si Si6 1 0.01153100 0.35212900 0.20705500 1.0
Si Si7 1 0.98846900 0.64787100 0.79294500 1.0
Si Si8 1 0.85789800 0.95366400 0.34080800 1.0
Si Si9 1 0.14210200 0.04633600 0.65919200 1.0
