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KYbSiS4

Alexandria ALEX

Alex-ID: agm005258078 · Space group: P2_1/m (#11)

Basic Information

Formula
KYbSiS4
Alex-ID
agm005258078
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
346.96
ų
Cell a
6.1757
Å
Cell b
6.6209
Å
Cell c
8.8648
Å
α angle
73.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KYbSiS4
K
2.00 · 14.3%
Yb
2.00 · 14.3%
Si
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-1.6119
eV/atom
Corrected total energy
-71.6882
eV
Raw total energy
-66.3805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
30.9948
Total magnetisation
1.2046
μB

Additional Information

Prototype ID

ABCD4_631_spg11

Decomposition

YbS2 K2Si2S5 YbS

Computed at

2023-05-06 21:08:32.308081

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: agm005258078).

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 agm005258078
data_agm005258078
_cell_length_a     6.17568
_cell_length_b     6.62086
_cell_length_c     8.86483
_cell_angle_alpha  73.17906
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       346.95934
_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 0.75000 0.27206 0.93997 1.00000
  K2 K 0.25000 0.72794 0.06003 1.00000
  Yb1 Yb 0.75000 0.23812 0.44525 1.00000
  Yb2 Yb 0.25000 0.76188 0.55475 1.00000
  Si1 Si 0.25000 0.23147 0.67545 1.00000
  Si2 Si 0.75000 0.76853 0.32455 1.00000
  S1 S 0.25000 0.42089 0.82902 1.00000
  S2 S 0.75000 0.57911 0.17098 1.00000
  S3 S 0.75000 0.58883 0.56510 1.00000
  S4 S 0.25000 0.41117 0.43490 1.00000
  S5 S 0.99377 0.00222 0.71708 1.00000
  S6 S 0.49377 0.99778 0.28292 1.00000
  S7 S 0.50623 0.00222 0.71708 1.00000
  S8 S 0.00623 0.99778 0.28292 1.00000
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