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KRb4S8

Alexandria ALEX

Alex-ID: agm098116293 · Space group: P1 (#1)

Basic Information

Formula
KRb4S8
Alex-ID
agm098116293
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
462.80
ų
Cell a
4.7056
Å
Cell b
9.2187
Å
Cell c
11.7764
Å
α angle
115.04
°
β angle
90.64
°
γ angle
90.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb4S8
K
1.00 · 7.7%
Rb
4.00 · 30.8%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0737
eV/atom
Formation energy
-1.1007
eV/atom
Corrected total energy
-52.3011
eV
Raw total energy
-46.9934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
9.3346
Total magnetisation
0.2585
μB

Additional Information

Prototype ID

AB4C8_1209_spg6

Decomposition

K2S3 Rb2S3 Rb2S5

Computed at

2025-06-19 13:46:17

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: agm098116293).

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 agm098116293
data_agm098116293
_cell_length_a     4.70560
_cell_length_b     9.21867
_cell_length_c     11.77636
_cell_angle_alpha  115.03847
_cell_angle_beta   90.64211
_cell_angle_gamma  90.16846
_cell_volume       462.79811
_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 0.56060 0.07244 0.17025 1.00000
  Rb1 Rb 0.00435 0.05576 0.86948 1.00000
  Rb2 Rb 0.99393 0.95428 0.45232 1.00000
  Rb3 Rb 0.99147 0.56900 0.98841 1.00000
  Rb4 Rb 0.99173 0.52206 0.58389 1.00000
  S1 S 0.48294 0.23679 0.45341 1.00000
  S2 S 0.49956 0.07849 0.67541 1.00000
  S3 S 0.49927 0.54378 0.24303 1.00000
  S4 S 0.49487 0.78927 0.90223 1.00000
  S5 S 0.49809 0.34670 0.07180 1.00000
  S6 S 0.49481 0.28373 0.64267 1.00000
  S7 S 0.49096 0.75327 0.22029 1.00000
  S8 S 0.49742 0.79442 0.72682 1.00000
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