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KZrRhS3

Alexandria ALEX

Alex-ID: agm005035486 · Space group: P2_1/m (#11)

Basic Information

Formula
KZrRhS3
Alex-ID
agm005035486
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
277.92
ų
Cell a
3.7493
Å
Cell b
8.5070
Å
Cell c
9.2813
Å
α angle
110.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZrRhS3
K
2.00 · 16.7%
Zr
2.00 · 16.7%
Rh
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-1.5254
eV/atom
Corrected total energy
-77.0728
eV
Raw total energy
-73.0920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
4.7718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_429_spg11

Decomposition

K(ZrS2)2 K2ZrS3 Rh17S15 Rh

Computed at

2022-07-10 01:22:27.368315

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: agm005035486).

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 agm005035486
data_agm005035486
_cell_length_a     3.74929
_cell_length_b     8.50701
_cell_length_c     9.28130
_cell_angle_alpha  110.14296
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       277.92284
_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 0.25000 0.21542 0.24338 1.00000
  K2 K 0.75000 0.78458 0.75662 1.00000
  Zr1 Zr 0.25000 0.68381 0.16123 1.00000
  Zr2 Zr 0.75000 0.31619 0.83877 1.00000
  Rh1 Rh 0.25000 0.09388 0.59575 1.00000
  Rh2 Rh 0.75000 0.90612 0.40425 1.00000
  S1 S 0.75000 0.88039 0.13578 1.00000
  S2 S 0.25000 0.11961 0.86422 1.00000
  S3 S 0.25000 0.77284 0.45483 1.00000
  S4 S 0.75000 0.22716 0.54517 1.00000
  S5 S 0.75000 0.46040 0.14453 1.00000
  S6 S 0.25000 0.53960 0.85547 1.00000
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