Si3W
Traditional Materials TRAMP-ID: mp-972748 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Si3W
MP-ID
mp-972748
Elements
2
Sites
8
Density
7.7646
g/cm³
Volume
114.67
ų
Cell a
5.2520
Å
Cell b
5.2520
Å
Cell c
4.8004
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 19.52 | 4.5484 | 44.9 | (1,0,-1,0) |
| 27.01 | 3.3017 | 100.0 | (1,0,-1,1) |
| 34.14 | 2.6260 | 39.7 | (2,-1,-1,0) |
| 37.47 | 2.4002 | 31.1 | (0,0,0,2) |
| 39.63 | 2.2742 | 19.7 | (2,0,-2,0) |
| 42.59 | 2.1228 | 12.6 | (1,0,-1,2) |
| 44.06 | 2.0552 | 29.1 | (2,-2,0,1) |
| 44.06 | 2.0552 | 58.3 | (2,0,-2,1) |
| 51.59 | 1.7717 | 25.4 | (2,-1,-1,2) |
| 53.29 | 1.7191 | 4.1 | (3,-1,-2,0) |
| 55.68 | 1.6508 | 14.6 | (2,0,-2,2) |
| 56.89 | 1.6185 | 31.3 | (3,-1,-2,1) |
| 61.13 | 1.5161 | 7.5 | (3,0,-3,0) |
| 61.43 | 1.5094 | 3.5 | (1,-1,0,3) |
| 61.43 | 1.5094 | 7.1 | (1,0,-1,3) |
| 66.95 | 1.3976 | 4.2 | (3,-1,-2,2) |
| 71.91 | 1.3130 | 9.0 | (4,-2,-2,0) |
| 71.91 | 1.3130 | 4.5 | (2,2,-4,0) |
| 72.19 | 1.3087 | 20.4 | (2,0,-2,3) |
| 73.94 | 1.2818 | 8.6 | (3,0,-3,2) |
| 75.34 | 1.2615 | 1.7 | (4,-1,-3,0) |
| 78.38 | 1.2201 | 3.7 | (4,-3,-1,1) |
| 78.38 | 1.2201 | 7.4 | (4,-1,-3,1) |
| 79.94 | 1.2001 | 3.5 | (0,0,0,4) |
Energy Properties
Formation Energy/atom
0.43514
eV/atom
Energy/atom
-18.98713
eV/atom
Energy above Hull
0.6601
eV/atom
Uncorrected Energy
-6.9080
eV/atom
Volume/atom
14.33
ų
c/a Ratio
0.9140
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
144.110
GPa
GVRH
-238.390
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-0.605
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
6.334
Lame λ
303.037
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.750
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.521
Family
Binary Alloy
Matrix Element
Si · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-972748
Reference Citation
The crystal structure and related material properties of Si3W were obtained from the Materials Project database (MP-ID: mp-972748, 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_Si3W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25197632
_cell_length_b 5.25197632
_cell_length_c 4.80038500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000397
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si3W
_chemical_formula_sum 'Si6 W2'
_cell_volume 114.67063095
_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
Si Si0 1 0.17653100 0.35306200 0.25000000 1.0
Si Si1 1 0.64693800 0.82346900 0.25000000 1.0
Si Si2 1 0.17653100 0.82346900 0.25000000 1.0
Si Si3 1 0.82346900 0.64693800 0.75000000 1.0
Si Si4 1 0.35306200 0.17653100 0.75000000 1.0
Si Si5 1 0.82346900 0.17653100 0.75000000 1.0
W W6 1 0.33333300 0.66666700 0.75000000 1.0
W W7 1 0.66666700 0.33333300 0.25000000 1.0
