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Cr(TeS3)2

Alexandria ALEX

Alex-ID: agm005689954 · Space group: C2/m (#12)

Basic Information

Formula
Cr(TeS3)2
Alex-ID
agm005689954
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.97
ų
Cell a
3.6427
Å
Cell b
6.8585
Å
Cell c
10.8789
Å
α angle
117.53
°
β angle
90.00
°
γ angle
105.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(TeS3)2
Cr
1.00 · 11.1%
Te
2.00 · 22.2%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0547
eV/atom
Formation energy
-0.5628
eV/atom
Corrected total energy
-45.7369
eV
Raw total energy
-41.7562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
3.7985
Total magnetisation
2.1693
μB

Additional Information

Prototype ID

AB2C6_1739_spg12

Decomposition

TeS2 CrS2

Computed at

2023-07-09 16:27:58.300887

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: agm005689954).

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 agm005689954
data_agm005689954
_cell_length_a     3.64272
_cell_length_b     6.85854
_cell_length_c     10.87894
_cell_angle_alpha  117.52509
_cell_angle_beta   90.00000
_cell_angle_gamma  105.40028
_cell_volume       229.97029
_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
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.66232 0.32464 0.82054 1.00000
  Te2 Te 0.33768 0.67536 0.17946 1.00000
  S1 S 0.99669 0.99339 0.71487 1.00000
  S2 S 0.67674 0.35348 0.09629 1.00000
  S3 S 0.32326 0.64652 0.90371 1.00000
  S4 S 0.63962 0.27925 0.57861 1.00000
  S5 S 0.36038 0.72075 0.42139 1.00000
  S6 S 0.00331 0.00661 0.28513 1.00000
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