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K2Rh

Alexandria ALEX

Alex-ID: agm005458185 · Space group: C2/m (#12)

Basic Information

Formula
K2Rh
Alex-ID
agm005458185
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.10
ų
Cell a
9.5937
Å
Cell b
9.5937
Å
Cell c
7.3859
Å
α angle
71.74
°
β angle
71.74
°
γ angle
19.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Rh
K
4.00 · 66.7%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5551
eV/atom
Formation energy
0.5551
eV/atom
Corrected total energy
-15.7813
eV
Raw total energy
-15.7813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
7.2578
Total magnetisation
1.0099
μB

Additional Information

Prototype ID

AB2_2209_spg12

Decomposition

Rh K

Computed at

2023-03-21 08:35:56.341486

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: agm005458185).

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 agm005458185
data_agm005458185
_cell_length_a     9.59373
_cell_length_b     9.59373
_cell_length_c     7.38592
_cell_angle_alpha  71.74215
_cell_angle_beta   71.74215
_cell_angle_gamma  19.40061
_cell_volume       214.09982
_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 0.35635 0.35635 0.61792 1.00000
  K2 K 0.60194 0.60194 0.91751 1.00000
  K3 K 0.64365 0.64365 0.38208 1.00000
  K4 K 0.39806 0.39806 0.08249 1.00000
  Rh1 Rh 0.99983 0.99983 0.33280 1.00000
  Rh2 Rh 0.00017 0.00017 0.66720 1.00000
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