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TeC2S2(N2Cl)2

Alexandria ALEX

Alex-ID: agm005259664 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
TeC2S2(N2Cl)2
Alex-ID
agm005259664
Elements
5
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
567.75
ų
Cell a
8.8159
Å
Cell b
8.8159
Å
Cell c
8.1221
Å
α angle
74.50
°
β angle
74.50
°
γ angle
72.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeC2S2(N2Cl)2
Te
2.00 · 9.1%
C
4.00 · 18.2%
S
4.00 · 18.2%
N
8.00 · 36.4%
Cl
4.00 · 18.2%

Energy & Stability

Energy above hull
0.2873
eV/atom
Formation energy
-0.1214
eV/atom
Corrected total energy
-130.9948
eV
Raw total energy
-128.3410
eV

Electronic Structure

Indirect band gap
1.9538
eV
Direct band gap
2.0276
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E4_34_spg15

Decomposition

TeN4 SN TeCl4 C

Computed at

2023-05-09 04:38:13.999775

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: agm005259664).

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 agm005259664
data_agm005259664
_cell_length_a     8.81594
_cell_length_b     8.81594
_cell_length_c     8.12206
_cell_angle_alpha  74.50121
_cell_angle_beta   74.50121
_cell_angle_gamma  72.39827
_cell_volume       567.75178
_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 0.01064 0.98936 0.75000 1.00000
  Te2 Te 0.98936 0.01064 0.25000 1.00000
  C1 C 0.71605 0.17639 0.61838 1.00000
  C2 C 0.82361 0.28395 0.88162 1.00000
  C3 C 0.28395 0.82361 0.38162 1.00000
  C4 C 0.17639 0.71605 0.11838 1.00000
  S1 S 0.46721 0.38555 0.77002 1.00000
  S2 S 0.61445 0.53279 0.72998 1.00000
  S3 S 0.53279 0.61445 0.22998 1.00000
  S4 S 0.38555 0.46721 0.27002 1.00000
  N1 N 0.56938 0.22890 0.66651 1.00000
  N2 N 0.77110 0.43062 0.83349 1.00000
  N3 N 0.43062 0.77110 0.33349 1.00000
  N4 N 0.22890 0.56938 0.16651 1.00000
  N5 N 0.86218 0.11966 0.56455 1.00000
  N6 N 0.88034 0.13782 0.93545 1.00000
  N7 N 0.13782 0.88034 0.43545 1.00000
  N8 N 0.11966 0.86218 0.06455 1.00000
  Cl1 Cl 0.81105 0.82413 0.88984 1.00000
  Cl2 Cl 0.17587 0.18895 0.61016 1.00000
  Cl3 Cl 0.18895 0.17587 0.11016 1.00000
  Cl4 Cl 0.82413 0.81105 0.38984 1.00000
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