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K3Tb2CeS6

Alexandria ALEX

Alex-ID: agm039699100 · Space group: C2/m (#12)

Basic Information

Formula
K3Tb2CeS6
Alex-ID
agm039699100
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.44
ų
Cell a
9.6919
Å
Cell b
9.6919
Å
Cell c
8.7753
Å
α angle
72.23
°
β angle
107.77
°
γ angle
155.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Tb2CeS6
K
3.00 · 25.0%
Tb
2.00 · 16.7%
Ce
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-2.1810
eV/atom
Corrected total energy
-69.4417
eV
Raw total energy
-65.4609
eV

Electronic Structure

Indirect band gap
0.0999
eV
Direct band gap
0.1119
eV
DOS at Fermi level
5.6438
Total magnetisation
1.0095
μB

Additional Information

Prototype ID

AB2C3D6_376_spg12

Decomposition

KCeS2 KTbS2

Computed at

2025-03-09 08:15:35

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: agm039699100).

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 agm039699100
data_agm039699100
_cell_length_a     9.69194
_cell_length_b     9.69194
_cell_length_c     8.77530
_cell_angle_alpha  72.23434
_cell_angle_beta   107.76566
_cell_angle_gamma  155.44371
_cell_volume       325.43686
_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 0.50000 0.50000 0.00000 1.00000
  K2 K 0.83339 0.16661 0.66720 1.00000
  K3 K 0.16661 0.83339 0.33280 1.00000
  Tb1 Tb 0.83163 0.16837 0.16375 1.00000
  Tb2 Tb 0.16837 0.83163 0.83625 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  S1 S 0.34101 0.65899 0.38522 1.00000
  S2 S 0.67746 0.32254 0.05675 1.00000
  S3 S 0.65899 0.34101 0.61478 1.00000
  S4 S 0.01281 0.98719 0.73108 1.00000
  S5 S 0.98719 0.01281 0.26892 1.00000
  S6 S 0.32254 0.67746 0.94325 1.00000
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