SiTc3
Traditional Materials TRAMP-ID: mp-972784 · Space group: P6_3/mmc (#194)
Basic Information
Formula
SiTc3
MP-ID
mp-972784
Elements
2
Sites
8
Density
9.5284
g/cm³
Volume
112.26
ų
Cell a
5.4105
Å
Cell b
5.4105
Å
Cell c
4.4281
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 |
|---|---|---|---|
| 18.94 | 4.6857 | 3.7 | (1,0,-1,0) |
| 27.72 | 3.2184 | 19.6 | (1,0,-1,1) |
| 33.11 | 2.7053 | 2.3 | (1,1,-2,0) |
| 33.11 | 2.7053 | 4.6 | (2,-1,-1,0) |
| 38.42 | 2.3428 | 16.1 | (2,0,-2,0) |
| 38.42 | 2.3428 | 8.1 | (2,-2,0,0) |
| 40.75 | 2.2141 | 27.4 | (0,0,0,2) |
| 43.71 | 2.0709 | 100.0 | (2,0,-2,1) |
| 51.61 | 1.7710 | 1.5 | (3,-1,-2,0) |
| 53.48 | 1.7134 | 3.5 | (2,-1,-1,2) |
| 55.92 | 1.6444 | 2.1 | (3,-1,-2,1) |
| 55.92 | 1.6444 | 1.0 | (3,-2,-1,1) |
| 57.25 | 1.6092 | 9.8 | (2,0,-2,2) |
| 57.25 | 1.6092 | 4.9 | (2,-2,0,2) |
| 59.15 | 1.5619 | 1.3 | (3,0,-3,0) |
| 66.40 | 1.4078 | 1.6 | (1,0,-1,3) |
| 67.76 | 1.3830 | 1.9 | (3,-1,-2,2) |
| 69.49 | 1.3526 | 5.3 | (2,2,-4,0) |
| 69.49 | 1.3526 | 10.7 | (4,-2,-2,0) |
| 76.24 | 1.2489 | 12.4 | (2,0,-2,3) |
| 76.24 | 1.2489 | 6.2 | (2,-2,0,3) |
| 82.31 | 1.1714 | 1.7 | (4,0,-4,0) |
| 83.81 | 1.1543 | 6.4 | (2,2,-4,2) |
| 83.81 | 1.1543 | 12.8 | (4,-2,-2,2) |
Energy Properties
Formation Energy/atom
-0.10736
eV/atom
Energy/atom
-21.77430
eV/atom
Energy above Hull
0.1529
eV/atom
Uncorrected Energy
-9.2359
eV/atom
Volume/atom
14.03
ų
c/a Ratio
0.8184
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0170
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000150
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tc · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.250
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.619
Family
Binary Alloy
Matrix Element
Tc · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-972784
Reference Citation
The crystal structure and related material properties of SiTc3 were obtained from the Materials Project database (MP-ID: mp-972784, 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_SiTc3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41053323
_cell_length_b 5.41053323
_cell_length_c 4.42811800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999055
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiTc3
_chemical_formula_sum 'Si2 Tc6'
_cell_volume 112.26128147
_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 0.66666700 0.33333300 0.25000000 1.0
Si Si1 1 0.33333300 0.66666700 0.75000000 1.0
Tc Tc2 1 0.17089900 0.34179700 0.25000000 1.0
Tc Tc3 1 0.65820300 0.82910100 0.25000000 1.0
Tc Tc4 1 0.17089900 0.82910100 0.25000000 1.0
Tc Tc5 1 0.82910100 0.65820300 0.75000000 1.0
Tc Tc6 1 0.34179700 0.17089900 0.75000000 1.0
Tc Tc7 1 0.82910100 0.17089900 0.75000000 1.0
