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KHRh2SeS

Alexandria ALEX

Alex-ID: agm006355199 · Space group: P1 (#1)

Basic Information

Formula
KHRh2SeS
Alex-ID
agm006355199
Elements
5
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
126.26
ų
Cell a
3.9811
Å
Cell b
5.6893
Å
Cell c
6.2146
Å
α angle
108.84
°
β angle
107.38
°
γ angle
90.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHRh2SeS
K
1.00 · 16.7%
H
1.00 · 16.7%
Rh
2.00 · 33.3%
Se
1.00 · 16.7%
S
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1174
eV/atom
Formation energy
-0.5329
eV/atom
Corrected total energy
-29.8602
eV
Raw total energy
-29.1967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6450
eV
DOS at Fermi level
1.6552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE2_370_spg1

Decomposition

KRhSe2 Rh17S15 K(H3Rh)2 KHS Rh

Computed at

2024-02-25 12:54:04

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: agm006355199).

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 agm006355199
data_agm006355199
_cell_length_a     3.98113
_cell_length_b     5.68930
_cell_length_c     6.21456
_cell_angle_alpha  108.83990
_cell_angle_beta   107.38016
_cell_angle_gamma  90.55082
_cell_volume       126.25552
_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 0.54196 0.42250 0.21343 1.00000
  H1 H 0.38416 0.84274 0.53288 1.00000
  Rh1 Rh 0.74786 0.06300 0.68388 1.00000
  Rh2 Rh 0.28461 0.75428 0.75638 1.00000
  Se1 Se 0.21566 0.29891 0.62174 1.00000
  S1 S 0.87042 0.84641 0.93664 1.00000
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