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K3(RhSe2)2

Alexandria ALEX

Alex-ID: agm005674737 · Space group: C2/m (#12)

Basic Information

Formula
K3(RhSe2)2
Alex-ID
agm005674737
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.50
ų
Cell a
3.8396
Å
Cell b
7.1002
Å
Cell c
9.2621
Å
α angle
98.07
°
β angle
90.00
°
γ angle
105.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(RhSe2)2
K
3.00 · 33.3%
Rh
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1031
eV/atom
Formation energy
-0.6732
eV/atom
Corrected total energy
-38.0305
eV
Raw total energy
-38.0305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0735
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C4_339_spg12

Decomposition

KRhSe2 K2Se Rh

Computed at

2023-06-27 06:13:50.647480

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: agm005674737).

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 agm005674737
data_agm005674737
_cell_length_a     3.83962
_cell_length_b     7.10019
_cell_length_c     9.26209
_cell_angle_alpha  98.07494
_cell_angle_beta   90.00001
_cell_angle_gamma  105.68738
_cell_volume       240.49651
_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 0.39012 0.78024 0.59517 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  K3 K 0.60988 0.21976 0.40483 1.00000
  Rh1 Rh 0.29336 0.58672 0.17966 1.00000
  Rh2 Rh 0.70664 0.41328 0.82034 1.00000
  Se1 Se 0.68492 0.36984 0.09193 1.00000
  Se2 Se 0.10594 0.21188 0.70066 1.00000
  Se3 Se 0.89406 0.78812 0.29934 1.00000
  Se4 Se 0.31508 0.63016 0.90807 1.00000
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