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K5RhS5

Alexandria ALEX

Alex-ID: agm003673433 · Space group: C2/m (#12)

Basic Information

Formula
K5RhS5
Alex-ID
agm003673433
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
332.54
ų
Cell a
6.0242
Å
Cell b
7.6255
Å
Cell c
8.3809
Å
α angle
108.23
°
β angle
90.00
°
γ angle
113.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5RhS5
K
5.00 · 45.5%
Rh
1.00 · 9.1%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.3037
eV/atom
Formation energy
-0.9039
eV/atom
Corrected total energy
-43.4422
eV
Raw total energy
-40.1249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
9.0266
Total magnetisation
2.5118
μB

Additional Information

Prototype ID

AB5C5_40_spg12

Decomposition

KRhS2 K2S KS

Computed at

2022-04-09 18:08:52.947953

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: agm003673433).

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 agm003673433
data_agm003673433
_cell_length_a     6.02420
_cell_length_b     7.62549
_cell_length_c     8.38091
_cell_angle_alpha  108.23443
_cell_angle_beta   90.00000
_cell_angle_gamma  113.26623
_cell_volume       332.54117
_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 0.69327 0.38654 0.30661 1.00000
  K2 K 0.66653 0.33306 0.84123 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.33347 0.66694 0.15877 1.00000
  K5 K 0.30673 0.61346 0.69339 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  S1 S 0.87722 0.75444 0.12838 1.00000
  S2 S 0.86539 0.73079 0.72372 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.13461 0.26921 0.27628 1.00000
  S5 S 0.12278 0.24556 0.87162 1.00000
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