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RbCuO

Alexandria ALEX

Alex-ID: agm005245396 · Space group: I4/mmm (#139)

Basic Information

Formula
RbCuO
Alex-ID
agm005245396
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
270.98
ų
Cell a
7.3955
Å
Cell b
7.3955
Å
Cell c
7.3955
Å
α angle
99.11
°
β angle
99.11
°
γ angle
133.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCuO
Rb
4.00 · 33.3%
Cu
4.00 · 33.3%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-1.1711
eV/atom
Corrected total energy
-54.3965
eV
Raw total energy
-51.5873
eV

Electronic Structure

Indirect band gap
1.0990
eV
Direct band gap
1.1341
eV
DOS at Fermi level
-0.0177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_240_spg69

Decomposition

RbCuO

Computed at

2022-12-12 10:04:28.970854

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: agm005245396).

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 agm005245396
data_agm005245396
_cell_length_a     7.39553
_cell_length_b     7.39553
_cell_length_c     7.39553
_cell_angle_alpha  99.11469
_cell_angle_beta   99.11469
_cell_angle_gamma  133.09246
_cell_volume       270.97633
_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
  Rb1 Rb 0.50000 0.19580 0.69580 1.00000
  Rb2 Rb 0.19580 0.50000 0.69580 1.00000
  Rb3 Rb 0.50000 0.80420 0.30420 1.00000
  Rb4 Rb 0.80420 0.50000 0.30420 1.00000
  Cu1 Cu 0.86448 0.13552 0.00000 1.00000
  Cu2 Cu 0.13552 0.86448 0.00000 1.00000
  Cu3 Cu 0.86448 0.86448 0.72897 1.00000
  Cu4 Cu 0.13552 0.13552 0.27103 1.00000
  O1 O 0.27184 0.00000 0.27184 1.00000
  O2 O 0.00000 0.72816 0.72816 1.00000
  O3 O 0.00000 0.27184 0.27184 1.00000
  O4 O 0.72816 0.00000 0.72816 1.00000
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