Navigation

HEAS Data Platform · Materials Science Database

CuRhIO6

Alexandria ALEX

Alex-ID: agm005077832 · Space group: P-31c (#163)

Basic Information

Formula
CuRhIO6
Alex-ID
agm005077832
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
209.85
ų
Cell a
5.1755
Å
Cell b
5.1755
Å
Cell c
9.0460
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuRhIO6
Cu
2.00 · 11.1%
Rh
2.00 · 11.1%
I
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
-0.8623
eV/atom
Corrected total energy
-101.1437
eV
Raw total energy
-92.7162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.3211
Total magnetisation
1.9229
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

CuIO4 RhO2

Computed at

2022-08-09 09:35:34.620088

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: agm005077832).

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 agm005077832
data_agm005077832
_cell_length_a     5.17555
_cell_length_b     5.17555
_cell_length_c     9.04597
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       209.84514
_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
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.33333 0.66667 0.25000 1.00000
  Rh2 Rh 0.66667 0.33333 0.75000 1.00000
  I1 I 0.66667 0.33333 0.25000 1.00000
  I2 I 0.33333 0.66667 0.75000 1.00000
  O1 O 0.65114 0.64352 0.13093 1.00000
  O2 O 0.99238 0.34886 0.13093 1.00000
  O3 O 0.34886 0.99238 0.63093 1.00000
  O4 O 0.00762 0.65114 0.86907 1.00000
  O5 O 0.35648 0.34886 0.36907 1.00000
  O6 O 0.99238 0.64352 0.36907 1.00000
  O7 O 0.64352 0.99238 0.86907 1.00000
  O8 O 0.65114 0.00762 0.36907 1.00000
  O9 O 0.00762 0.35648 0.63093 1.00000
  O10 O 0.35648 0.00762 0.13093 1.00000
  O11 O 0.64352 0.65114 0.63093 1.00000
  O12 O 0.34886 0.35648 0.86907 1.00000
Get direct link