Basic Information
Formula
Si3W5
MP-ID
mp-31219
Elements
2
Sites
16
Density
14.5435
g/cm³
Volume
229.14
ų
Cell a
4.9409
Å
Cell b
7.2442
Å
Cell c
7.2442
Å
α Angle
83.32
°
β Angle
70.06
°
γ Angle
70.06
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 13.00 | 6.8101 | 11.9 | (0,0,1) |
| 13.00 | 6.8101 | 11.9 | (0,1,0) |
| 18.42 | 4.8156 | 3.7 | (0,1,1) |
| 18.43 | 4.8153 | 3.8 | (0,1,-1) |
| 26.17 | 3.4050 | 20.6 | (0,0,2) |
| 26.17 | 3.4050 | 20.6 | (0,2,0) |
| 27.47 | 3.2468 | 47.4 | (1,0,-1) |
| 27.47 | 3.2467 | 23.4 | (1,-1,1) |
| 27.47 | 3.2467 | 23.4 | (1,1,-1) |
| 27.47 | 3.2466 | 23.4 | (1,1,2) |
| 27.47 | 3.2466 | 47.0 | (1,2,1) |
| 27.47 | 3.2466 | 23.6 | (1,2,0) |
| 29.32 | 3.0456 | 38.7 | (0,1,2) |
| 29.32 | 3.0456 | 38.7 | (0,2,1) |
| 29.33 | 3.0455 | 38.8 | (0,1,-2) |
| 29.33 | 3.0455 | 38.8 | (0,2,-1) |
| 36.37 | 2.4705 | 100.0 | (2,1,1) |
| 37.35 | 2.4078 | 34.4 | (0,2,2) |
| 37.35 | 2.4077 | 34.4 | (0,2,-2) |
| 38.30 | 2.3498 | 37.6 | (1,0,-2) |
| 38.30 | 2.3498 | 37.6 | (1,-2,0) |
| 38.31 | 2.3498 | 75.0 | (1,1,-2) |
| 38.31 | 2.3497 | 37.4 | (1,1,3) |
| 38.31 | 2.3497 | 37.4 | (1,3,1) |
Energy Properties
Formation Energy/atom
-0.14362
eV/atom
Energy/atom
-35.53866
eV/atom
Energy above Hull
0.0251
eV/atom
Uncorrected Energy
-35.5387
eV/atom
Volume/atom
14.32
ų
c/a Ratio
1.4662
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
267.109
GPa
GVRH
121.199
GPa
Young's Modulus E
315.829
GPa
Poisson Ratio ν
0.303
Pugh Ratio K/G
2.204
Vickers Hardness Est.
10.132
GPa
Ductility
Brittle
Anisotropy
0.159
Lame λ
186.310
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
W · 0.625
Element Family
5d-TM
Solute Fraction
0.375
Interstitial Fraction
0.375
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1590
Homogeneous Poisson ν
0.3030
Debye Temperature
395.3
K
Sound Velocity
3,225.7
m/s
Homogeneity
0.3030
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31219
Reference Citation
The crystal structure and related material properties of Si3W5 were obtained from the Materials Project database (MP-ID: mp-31219, 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_Si3W5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94090837
_cell_length_b 7.24418403
_cell_length_c 7.24421386
_cell_angle_alpha 83.32043172
_cell_angle_beta 70.06366163
_cell_angle_gamma 70.06383422
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si3W5
_chemical_formula_sum 'Si6 W10'
_cell_volume 229.14495619
_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 0.75000051 0.00008919 -0.00009201 1.0
Si Si1 1 0.25000141 -0.00009393 0.00009377 1.0
Si Si2 1 0.83232024 0.49996137 0.83545202 1.0
Si Si3 1 0.66767906 0.16454933 0.50004242 1.0
Si Si4 1 0.33232173 0.83545126 0.49995783 1.0
Si Si5 1 0.16767516 0.50004480 0.16455153 1.0
W W6 1 0.42368952 0.29934414 0.85246356 1.0
W W7 1 0.57630257 0.70066353 0.14754387 1.0
W W8 1 0.24999854 0.50007197 0.49992091 1.0
W W9 1 0.75000126 0.49991524 0.50007028 1.0
W W10 1 0.72372923 0.85232555 0.70062188 1.0
W W11 1 0.27627221 0.14766940 0.29937520 1.0
W W12 1 0.92369671 0.85245681 0.29933748 1.0
W W13 1 0.22372687 0.70062575 0.85233087 1.0
W W14 1 0.77626996 0.29938169 0.14767313 1.0
W W15 1 0.07631302 0.14754189 0.70065726 1.0
