Navigation

HEAS Data Platform · Materials Science Database

KCuHRhSeS

Alexandria ALEX

Alex-ID: agm006355152 · Space group: Cm (#8)

Basic Information

Formula
KCuHRhSeS
Alex-ID
agm006355152
Elements
6
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
113.05
ų
Cell a
3.6839
Å
Cell b
4.2892
Å
Cell c
7.9436
Å
α angle
111.62
°
β angle
103.30
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCuHRhSeS
K
1.00 · 16.7%
Cu
1.00 · 16.7%
H
1.00 · 16.7%
Rh
1.00 · 16.7%
Se
1.00 · 16.7%
S
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1479
eV/atom
Formation energy
-0.4990
eV/atom
Corrected total energy
-26.4656
eV
Raw total energy
-25.8022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2785
eV
DOS at Fermi level
3.7275
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDEF_541_spg1

Decomposition

K(RhSe2)4 KRhSe2 Rh17S15 K(H3Rh)2 KHS Cu

Computed at

2024-02-25 13:45:13

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: agm006355152).

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 agm006355152
data_agm006355152
_cell_length_a     3.68387
_cell_length_b     4.28918
_cell_length_c     7.94357
_cell_angle_alpha  111.61662
_cell_angle_beta   103.29697
_cell_angle_gamma  90.04659
_cell_volume       113.05019
_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 0.26722 0.46221 0.80624 1.00000
  Cu1 Cu 0.47224 0.27854 0.21833 1.00000
  H1 H 0.06665 0.25345 0.41657 1.00000
  Rh1 Rh 0.00710 0.87704 0.29045 1.00000
  Se1 Se 0.60306 0.80050 0.48395 1.00000
  S1 S 0.88346 0.10041 0.03950 1.00000
Get direct link