Navigation

HEAS Data Platform · Materials Science Database

K2Cu2RhO4

Alexandria ALEX

Alex-ID: agm004557553 · Space group: C2/m (#12)

Basic Information

Formula
K2Cu2RhO4
Alex-ID
agm004557553
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.98
ų
Cell a
3.1716
Å
Cell b
7.4770
Å
Cell c
5.9947
Å
α angle
103.36
°
β angle
90.00
°
γ angle
102.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Cu2RhO4
K
2.00 · 22.2%
Cu
2.00 · 22.2%
Rh
1.00 · 11.1%
O
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1660
eV/atom
Formation energy
-1.0935
eV/atom
Corrected total energy
-47.5502
eV
Raw total energy
-44.7410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
4.0573
Total magnetisation
0.4373
μB

Additional Information

Prototype ID

AB2C2D4_387_spg12

Decomposition

KCuO2 K3Cu5O4 KCuO K4(RhO2)7

Computed at

2022-06-19 19:15:12.348466

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: agm004557553).

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 agm004557553
data_agm004557553
_cell_length_a     3.17161
_cell_length_b     7.47695
_cell_length_c     5.99468
_cell_angle_alpha  103.36026
_cell_angle_beta   90.00000
_cell_angle_gamma  102.24502
_cell_volume       134.98427
_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 0.89182 0.78363 0.45409 1.00000
  K2 K 0.10818 0.21637 0.54591 1.00000
  Cu1 Cu 0.30414 0.60827 0.94308 1.00000
  Cu2 Cu 0.69586 0.39173 0.05692 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  O1 O 0.85640 0.71280 0.85809 1.00000
  O2 O 0.14360 0.28720 0.14191 1.00000
  O3 O 0.48433 0.96865 0.20795 1.00000
  O4 O 0.51567 0.03135 0.79205 1.00000
Get direct link