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TeS2(NCl)2

Alexandria ALEX

Alex-ID: agm005255947 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
TeS2(NCl)2
Alex-ID
agm005255947
Elements
4
Sites
28
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
773.45
ų
Cell a
11.3722
Å
Cell b
11.3722
Å
Cell c
7.7192
Å
α angle
83.80
°
β angle
83.80
°
γ angle
51.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeS2(NCl)2
Te
4.00 · 14.3%
S
8.00 · 28.6%
N
8.00 · 28.6%
Cl
8.00 · 28.6%

Energy & Stability

Energy above hull
0.2142
eV/atom
Formation energy
-0.4078
eV/atom
Corrected total energy
-130.6545
eV
Raw total energy
-125.3468
eV

Electronic Structure

Indirect band gap
2.0472
eV
Direct band gap
2.0559
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_91_spg15

Decomposition

SN Te(SN)2 TeCl4

Computed at

2023-05-11 21:37:44.619538

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: agm005255947).

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 agm005255947
data_agm005255947
_cell_length_a     11.37218
_cell_length_b     11.37218
_cell_length_c     7.71923
_cell_angle_alpha  83.80386
_cell_angle_beta   83.80386
_cell_angle_gamma  51.29565
_cell_volume       773.45257
_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
  Te1 Te 0.56382 0.23856 0.69894 1.00000
  Te2 Te 0.76144 0.43618 0.80106 1.00000
  Te3 Te 0.23856 0.56382 0.19894 1.00000
  Te4 Te 0.43618 0.76144 0.30106 1.00000
  S1 S 0.32617 0.08410 0.18162 1.00000
  S2 S 0.01001 0.82730 0.12600 1.00000
  S3 S 0.82730 0.01001 0.62600 1.00000
  S4 S 0.08410 0.32617 0.68162 1.00000
  S5 S 0.67383 0.91590 0.81838 1.00000
  S6 S 0.91590 0.67383 0.31838 1.00000
  S7 S 0.17270 0.98999 0.37400 1.00000
  S8 S 0.98999 0.17270 0.87400 1.00000
  N1 N 0.45872 0.91135 0.17334 1.00000
  N2 N 0.08865 0.54128 0.32666 1.00000
  N3 N 0.91135 0.45872 0.67334 1.00000
  N4 N 0.81968 0.87782 0.71303 1.00000
  N5 N 0.18032 0.12218 0.28697 1.00000
  N6 N 0.87782 0.81968 0.21303 1.00000
  N7 N 0.12218 0.18032 0.78697 1.00000
  N8 N 0.54128 0.08865 0.82666 1.00000
  Cl1 Cl 0.27489 0.65708 0.48476 1.00000
  Cl2 Cl 0.46670 0.23233 0.42344 1.00000
  Cl3 Cl 0.72511 0.34292 0.51524 1.00000
  Cl4 Cl 0.76767 0.53330 0.07656 1.00000
  Cl5 Cl 0.65708 0.27489 0.98476 1.00000
  Cl6 Cl 0.53330 0.76767 0.57656 1.00000
  Cl7 Cl 0.34292 0.72511 0.01524 1.00000
  Cl8 Cl 0.23233 0.46670 0.92344 1.00000
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