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KRhSe2

Alexandria ALEX

Alex-ID: agm005672422 · Space group: P2_1/m (#11)

Basic Information

Formula
KRhSe2
Alex-ID
agm005672422
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
193.87
ų
Cell a
3.9522
Å
Cell b
7.0921
Å
Cell c
6.9438
Å
α angle
90.00
°
β angle
84.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRhSe2
K
2.00 · 25.0%
Rh
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2137
eV/atom
Formation energy
-0.5041
eV/atom
Corrected total energy
-34.9026
eV
Raw total energy
-34.9026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0371
eV
DOS at Fermi level
5.4973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_913_spg11

Decomposition

KRhSe2

Computed at

2023-07-12 04:19:00.447115

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: agm005672422).

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 agm005672422
data_agm005672422
_cell_length_a     3.95222
_cell_length_b     7.09210
_cell_length_c     6.94379
_cell_angle_alpha  90.00000
_cell_angle_beta   84.94413
_cell_angle_gamma  90.00000
_cell_volume       193.87362
_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 0.80617 0.75000 0.10428 1.00000
  K2 K 0.19383 0.25000 0.89572 1.00000
  Rh1 Rh 0.23744 0.75000 0.60225 1.00000
  Rh2 Rh 0.76256 0.25000 0.39775 1.00000
  Se1 Se 0.27389 0.46103 0.33307 1.00000
  Se2 Se 0.72611 0.53897 0.66693 1.00000
  Se3 Se 0.72611 0.96103 0.66693 1.00000
  Se4 Se 0.27389 0.03897 0.33307 1.00000
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