Navigation

HEAS Data Platform · Materials Science Database

KPaRhS4

Alexandria ALEX

Alex-ID: agm005054366 · Space group: P2_1/m (#11)

Basic Information

Formula
KPaRhS4
Alex-ID
agm005054366
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
333.34
ų
Cell a
6.6625
Å
Cell b
5.9198
Å
Cell c
8.7420
Å
α angle
90.00
°
β angle
104.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPaRhS4
K
2.00 · 14.3%
Pa
2.00 · 14.3%
Rh
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1746
eV/atom
Formation energy
-1.4638
eV/atom
Corrected total energy
-89.4180
eV
Raw total energy
-84.1103
eV

Electronic Structure

Indirect band gap
0.0423
eV
Direct band gap
0.0935
eV
DOS at Fermi level
5.6014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_631_spg11

Decomposition

KPaS3 Rh17S15 Rh3S4

Computed at

2022-07-16 15:12:01.493768

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: agm005054366).

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 agm005054366
data_agm005054366
_cell_length_a     6.66246
_cell_length_b     5.91980
_cell_length_c     8.74198
_cell_angle_alpha  90.00000
_cell_angle_beta   104.80682
_cell_angle_gamma  90.00000
_cell_volume       333.33777
_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 0.74936 0.75000 0.95542 1.00000
  K2 K 0.25064 0.25000 0.04458 1.00000
  Pa1 Pa 0.74630 0.75000 0.45350 1.00000
  Pa2 Pa 0.25370 0.25000 0.54650 1.00000
  Rh1 Rh 0.23730 0.75000 0.36782 1.00000
  Rh2 Rh 0.76270 0.25000 0.63218 1.00000
  S1 S 0.02304 0.50812 0.70577 1.00000
  S2 S 0.97696 0.00812 0.29423 1.00000
  S3 S 0.97696 0.49188 0.29423 1.00000
  S4 S 0.02304 0.99188 0.70577 1.00000
  S5 S 0.44850 0.75000 0.19097 1.00000
  S6 S 0.55150 0.25000 0.80903 1.00000
  S7 S 0.45792 0.75000 0.61257 1.00000
  S8 S 0.54208 0.25000 0.38743 1.00000
Get direct link