Basic Information
Formula
TaSi2
MP-ID
mp-11192
Elements
2
Sites
9
Density
9.0957
g/cm³
Volume
129.87
ų
Cell a
4.7838
Å
Cell b
4.7838
Å
Cell c
6.5528
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_422
Point Group
622
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 21.45 | 4.1429 | 23.5 | (1,0,-1,0) |
| 25.44 | 3.5017 | 50.0 | (1,0,-1,1) |
| 25.44 | 3.5017 | 100.0 | (1,-1,0,1) |
| 34.91 | 2.5699 | 67.7 | (1,0,-1,2) |
| 37.60 | 2.3919 | 11.1 | (2,-1,-1,0) |
| 37.60 | 2.3919 | 5.5 | (1,-2,1,0) |
| 40.13 | 2.2469 | 74.4 | (2,-1,-1,1) |
| 40.13 | 2.2469 | 37.2 | (1,-2,1,1) |
| 41.33 | 2.1843 | 38.6 | (0,0,0,3) |
| 43.70 | 2.0714 | 27.3 | (2,0,-2,0) |
| 43.70 | 2.0714 | 13.6 | (0,2,-2,0) |
| 47.03 | 1.9322 | 6.4 | (1,0,-1,3) |
| 47.04 | 1.9319 | 23.6 | (2,-1,-1,2) |
| 47.04 | 1.9319 | 47.1 | (1,1,-2,2) |
| 57.10 | 1.6129 | 6.6 | (2,-1,-1,3) |
| 57.10 | 1.6129 | 3.3 | (1,-2,1,3) |
| 58.99 | 1.5659 | 1.6 | (3,-2,-1,0) |
| 58.99 | 1.5659 | 1.6 | (2,-3,1,0) |
| 60.80 | 1.5234 | 14.1 | (1,0,-1,4) |
| 60.82 | 1.5230 | 13.5 | (3,-1,-2,1) |
| 60.82 | 1.5230 | 4.5 | (1,2,-3,1) |
| 60.82 | 1.5230 | 9.0 | (2,-3,1,1) |
| 61.72 | 1.5030 | 10.0 | (2,0,-2,3) |
| 61.72 | 1.5030 | 19.9 | (2,-2,0,3) |
Energy Properties
Formation Energy/atom
-0.44632
eV/atom
Energy/atom
-22.49277
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.4928
eV/atom
Volume/atom
14.43
ų
c/a Ratio
1.3698
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
184.679
GPa
GVRH
145.713
GPa
Young's Modulus E
346.111
GPa
Poisson Ratio ν
0.188
Pugh Ratio K/G
1.267
Vickers Hardness Est.
24.942
GPa
Ductility
Ductile
Anisotropy
0.062
Lame λ
87.537
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.667
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0620
Homogeneous Poisson ν
0.1880
Debye Temperature
539.5
K
Sound Velocity
4,412.9
m/s
Homogeneity
0.1880
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11192
Reference Citation
The crystal structure and related material properties of TaSi2 were obtained from the Materials Project database (MP-ID: mp-11192, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_TaSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78379146
_cell_length_b 4.78379008
_cell_length_c 6.55280556
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999568
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSi2
_chemical_formula_sum 'Ta3 Si6'
_cell_volume 129.86803982
_cell_formula_units_Z 3
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
Ta Ta0 1 -0.00000000 0.50000000 0.33333300 1.0
Ta Ta1 1 0.50000000 0.50000000 0.66666700 1.0
Ta Ta2 1 0.50000000 -0.00000000 -0.00000000 1.0
Si Si3 1 0.84161014 0.68321928 -0.00000000 1.0
Si Si4 1 0.15838986 0.84161014 0.66666700 1.0
Si Si5 1 0.68321928 0.84161014 0.33333300 1.0
Si Si6 1 0.15838986 0.31678072 -0.00000000 1.0
Si Si7 1 0.84161014 0.15838986 0.66666700 1.0
Si Si8 1 0.31678072 0.15838986 0.33333300 1.0
