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SiTc2H7

Alexandria ALEX

Alex-ID: agm006195751 · Space group: R-3m (#166)

Basic Information

Formula
SiTc2H7
Alex-ID
agm006195751
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
71.02
ų
Cell a
3.6551
Å
Cell b
3.6565
Å
Cell c
6.5023
Å
α angle
106.45
°
β angle
73.53
°
γ angle
120.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiTc2H7
H
7.00 · 70.0%
Si
1.00 · 10.0%
Tc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4158
eV/atom
Formation energy
0.2423
eV/atom
Corrected total energy
-46.4099
eV
Raw total energy
-46.4099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

SiH20 Tc4H3 SiTc

Computed at

2023-12-09 19:31:18

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006195751).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006195751
data_agm006195751
_cell_length_a     3.65512
_cell_length_b     3.65654
_cell_length_c     6.50230
_cell_angle_alpha  106.45048
_cell_angle_beta   73.53144
_cell_angle_gamma  120.14913
_cell_volume       71.01827
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  H1 H 0.03947 0.77823 0.28772 1.00000
  H2 H 0.90698 0.93333 0.70593 1.00000
  H3 H 0.39550 0.42194 0.70621 1.00000
  H4 H 0.03951 0.28962 0.28892 1.00000
  H5 H 0.47302 0.85552 0.49684 1.00000
  H6 H 0.55106 0.28954 0.28740 1.00000
  H7 H 0.90687 0.42176 0.70471 1.00000
  Si1 Si 0.97331 0.35580 0.99682 1.00000
  Tc1 Tc 0.37784 0.95083 0.77894 1.00000
  Tc2 Tc 0.56882 0.76082 0.21468 1.00000
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