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Cu2Bi2RhO6

Alexandria ALEX

Alex-ID: agm004570818 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cu2Bi2RhO6
Alex-ID
agm004570818
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
154.09
ų
Cell a
5.9030
Å
Cell b
5.9030
Å
Cell c
6.1390
Å
α angle
61.26
°
β angle
61.26
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Bi2RhO6
Cu
2.00 · 18.2%
Bi
2.00 · 18.2%
Rh
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1916
eV/atom
Formation energy
-1.0811
eV/atom
Corrected total energy
-65.0749
eV
Raw total energy
-60.8611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6619
Total magnetisation
0.8109
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Cu(BiO2)2 Bi2Rh2O7 CuO Cu

Computed at

2022-06-24 12:28:14.741610

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: agm004570818).

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 agm004570818
data_agm004570818
_cell_length_a     5.90301
_cell_length_b     5.90301
_cell_length_c     6.13904
_cell_angle_alpha  61.26388
_cell_angle_beta   61.26388
_cell_angle_gamma  60.00000
_cell_volume       154.08841
_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 0.41427 0.41427 0.75720 1.00000
  Cu2 Cu 0.58573 0.58573 0.24280 1.00000
  Bi1 Bi 0.80151 0.80151 0.59546 1.00000
  Bi2 Bi 0.19849 0.19849 0.40454 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  O1 O 0.76315 0.76315 0.27010 1.00000
  O2 O 0.20359 0.76315 0.27010 1.00000
  O3 O 0.76315 0.20359 0.27010 1.00000
  O4 O 0.23685 0.79641 0.72990 1.00000
  O5 O 0.79641 0.23685 0.72990 1.00000
  O6 O 0.23685 0.23685 0.72990 1.00000
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