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Rb2La(CuO2)2

Alexandria ALEX

Alex-ID: agm004562829 · Space group: C2/m (#12)

Basic Information

Formula
Rb2La(CuO2)2
Alex-ID
agm004562829
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.25
ų
Cell a
3.6201
Å
Cell b
6.6937
Å
Cell c
7.1333
Å
α angle
107.14
°
β angle
104.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2La(CuO2)2
Rb
2.00 · 22.2%
La
1.00 · 11.1%
Cu
2.00 · 22.2%
O
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1978
eV/atom
Formation energy
-1.7650
eV/atom
Corrected total energy
-50.8999
eV
Raw total energy
-48.0907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
4.1478
Total magnetisation
1.0562
μB

Additional Information

Prototype ID

AB2C2D4_201_spg12

Decomposition

RbCuO2 RbCuO La2O3

Computed at

2022-06-19 19:09:26.488681

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: agm004562829).

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 agm004562829
data_agm004562829
_cell_length_a     3.62014
_cell_length_b     6.69373
_cell_length_c     7.13334
_cell_angle_alpha  107.13514
_cell_angle_beta   104.69942
_cell_angle_gamma  90.00000
_cell_volume       159.25426
_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 0.13184 0.55990 0.26368 1.00000
  Rb2 Rb 0.86816 0.44010 0.73632 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.68085 0.01273 0.36170 1.00000
  Cu2 Cu 0.31915 0.98727 0.63830 1.00000
  O1 O 0.19584 0.14290 0.39167 1.00000
  O2 O 0.80416 0.85710 0.60833 1.00000
  O3 O 0.53360 0.79257 0.06720 1.00000
  O4 O 0.46640 0.20743 0.93280 1.00000
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