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KTc5S8

Alexandria ALEX

Alex-ID: agm006115947 · Space group: Cm (#8)

Basic Information

Formula
KTc5S8
Alex-ID
agm006115947
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
284.04
ų
Cell a
3.1117
Å
Cell b
8.9531
Å
Cell c
10.7755
Å
α angle
106.83
°
β angle
98.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTc5S8
K
1.00 · 7.1%
Tc
5.00 · 35.7%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1336
eV/atom
Formation energy
-0.9091
eV/atom
Corrected total energy
-98.6789
eV
Raw total energy
-93.3712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0472
eV
DOS at Fermi level
6.7151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_198_spg8

Decomposition

K2(TcS2)3 TcS2 Tc

Computed at

2023-08-11 09:17:05.573294

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: agm006115947).

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 agm006115947
data_agm006115947
_cell_length_a     3.11169
_cell_length_b     8.95310
_cell_length_c     10.77549
_cell_angle_alpha  106.83453
_cell_angle_beta   98.30179
_cell_angle_gamma  90.00000
_cell_volume       284.04430
_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
  K1 K 0.47081 0.46573 0.94163 1.00000
  Tc1 Tc 0.28656 0.62590 0.57313 1.00000
  Tc2 Tc 0.72121 0.37345 0.44242 1.00000
  Tc3 Tc 0.37476 0.92903 0.74952 1.00000
  Tc4 Tc 0.62723 0.07933 0.25447 1.00000
  Tc5 Tc 0.00285 0.00661 0.00570 1.00000
  S1 S 0.21807 0.14940 0.43614 1.00000
  S2 S 0.78474 0.84715 0.56947 1.00000
  S3 S 0.17436 0.50205 0.34873 1.00000
  S4 S 0.83397 0.49755 0.66794 1.00000
  S5 S 0.08881 0.87513 0.17762 1.00000
  S6 S 0.91230 0.13350 0.82459 1.00000
  S7 S 0.45141 0.79990 0.90283 1.00000
  S8 S 0.55291 0.21528 0.10582 1.00000
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