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Cu2Rh3O8

Alexandria ALEX

Alex-ID: agm005644947 · Space group: C2/m (#12)

Basic Information

Formula
Cu2Rh3O8
Alex-ID
agm005644947
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.27
ų
Cell a
5.2982
Å
Cell b
5.5684
Å
Cell c
5.5684
Å
α angle
64.62
°
β angle
81.74
°
γ angle
81.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Rh3O8
Cu
2.00 · 15.4%
Rh
3.00 · 23.1%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0936
eV/atom
Formation energy
-1.0324
eV/atom
Corrected total energy
-83.4608
eV
Raw total energy
-77.8425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0671
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

A2B3C8_40_spg12

Decomposition

RhO2 CuO

Computed at

2023-06-16 03:34:05.318439

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: agm005644947).

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 agm005644947
data_agm005644947
_cell_length_a     5.29818
_cell_length_b     5.56837
_cell_length_c     5.56837
_cell_angle_alpha  64.62392
_cell_angle_beta   81.73764
_cell_angle_gamma  81.73763
_cell_volume       146.26711
_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 0.43547 0.70271 0.70271 1.00000
  Cu2 Cu 0.56453 0.29729 0.29729 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.73973 0.26027 1.00000
  Rh3 Rh 1.00000 0.26027 0.73973 1.00000
  O1 O 0.88506 0.37953 0.37953 1.00000
  O2 O 0.11494 0.62047 0.62047 1.00000
  O3 O 0.86374 0.89995 0.89995 1.00000
  O4 O 0.13626 0.10005 0.10005 1.00000
  O5 O 0.64603 0.35833 0.88905 1.00000
  O6 O 0.64603 0.88905 0.35833 1.00000
  O7 O 0.35397 0.11095 0.64167 1.00000
  O8 O 0.35397 0.64167 0.11095 1.00000
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