Si2Te(H3C)6
Alexandria ALEXAlex-ID: agm005222568 · Space group: C2/c (#15)
Basic Information
Formula
Si2Te(H3C)6
Alex-ID
agm005222568
Elements
4
Sites
54
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
695.36
ų
Cell a
7.7024
Å
Cell b
7.7024
Å
Cell c
12.2377
Å
α angle
98.27
°
β angle
98.27
°
γ angle
100.58
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Si2Te(H3C)6
Si
4.00 · 7.4%
Te
2.00 · 3.7%
H
36.00 · 66.7%
C
12.00 · 22.2%
Energy & Stability
Energy above hull
0.0205
eV/atom
Formation energy
-0.3179
eV/atom
Corrected total energy
-272.4608
eV
Raw total energy
-272.4607
eV
Electronic Structure
Indirect band gap
3.5499
eV
Direct band gap
3.6315
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C6D18_20_spg15
Decomposition
SiTe2 SiC H4C
Computed at
2024-10-19 13:51:49
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: agm005222568).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005222568
data_agm005222568
_cell_length_a 7.70239
_cell_length_b 7.70239
_cell_length_c 12.23775
_cell_angle_alpha 98.27317
_cell_angle_beta 98.27317
_cell_angle_gamma 100.57648
_cell_volume 695.35720
_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
Si1 Si 0.43195 0.20530 0.79245 1.00000
Si2 Si 0.79470 0.56805 0.70755 1.00000
Si3 Si 0.56805 0.79470 0.20755 1.00000
Si4 Si 0.20530 0.43195 0.29245 1.00000
Te1 Te 0.47662 0.52338 0.75000 1.00000
Te2 Te 0.52338 0.47662 0.25000 1.00000
H1 H 0.49000 0.05366 0.60994 1.00000
H2 H 0.94634 0.51000 0.89006 1.00000
H3 H 0.51000 0.94634 0.39006 1.00000
H4 H 0.05366 0.49000 0.10994 1.00000
H5 H 0.35615 0.90091 0.67596 1.00000
H6 H 0.09909 0.64385 0.82404 1.00000
H7 H 0.64385 0.09909 0.32404 1.00000
H8 H 0.90091 0.35615 0.17596 1.00000
H9 H 0.25844 0.05484 0.60389 1.00000
H10 H 0.94516 0.74156 0.89611 1.00000
H11 H 0.74156 0.94516 0.39611 1.00000
H12 H 0.05484 0.25844 0.10389 1.00000
H13 H 0.75472 0.18765 0.84765 1.00000
H14 H 0.81235 0.24528 0.65235 1.00000
H15 H 0.24528 0.81235 0.15235 1.00000
H16 H 0.18765 0.75472 0.34765 1.00000
H17 H 0.66158 0.26136 0.96670 1.00000
H18 H 0.73864 0.33842 0.53330 1.00000
H19 H 0.33842 0.73864 0.03330 1.00000
H20 H 0.26136 0.66158 0.46670 1.00000
H21 H 0.60690 0.03055 0.90246 1.00000
H22 H 0.96945 0.39310 0.59754 1.00000
H23 H 0.39310 0.96945 0.09754 1.00000
H24 H 0.03055 0.60690 0.40246 1.00000
H25 H 0.19914 0.04565 0.88397 1.00000
H26 H 0.95435 0.80086 0.61603 1.00000
H27 H 0.80086 0.95435 0.11603 1.00000
H28 H 0.04565 0.19914 0.38397 1.00000
H29 H 0.26356 0.27667 0.94695 1.00000
H30 H 0.72333 0.73644 0.55305 1.00000
H31 H 0.73644 0.72333 0.05305 1.00000
H32 H 0.27667 0.26356 0.44695 1.00000
H33 H 0.11509 0.20968 0.81529 1.00000
H34 H 0.79032 0.88491 0.68471 1.00000
H35 H 0.88491 0.79032 0.18471 1.00000
H36 H 0.20968 0.11509 0.31529 1.00000
C1 C 0.37941 0.03851 0.65768 1.00000
C2 C 0.96149 0.62059 0.84232 1.00000
C3 C 0.62059 0.96149 0.34232 1.00000
C4 C 0.03851 0.37941 0.15768 1.00000
C5 C 0.63360 0.16911 0.88599 1.00000
C6 C 0.83089 0.36640 0.61401 1.00000
C7 C 0.36640 0.83089 0.11401 1.00000
C8 C 0.16911 0.63360 0.38599 1.00000
C9 C 0.23339 0.18311 0.86666 1.00000
C10 C 0.81689 0.76661 0.63334 1.00000
C11 C 0.76661 0.81689 0.13334 1.00000
C12 C 0.18311 0.23339 0.36666 1.00000
