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KRbO2

Alexandria ALEX

Alex-ID: agm078102903 · Space group: Pnma (#62)

Basic Information

Formula
KRbO2
Alex-ID
agm078102903
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
325.78
ų
Cell a
5.3730
Å
Cell b
7.3124
Å
Cell c
8.2918
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRbO2
K
4.00 · 25.0%
Rb
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-1.3587
eV/atom
Corrected total energy
-69.6840
eV
Raw total energy
-64.0656
eV

Electronic Structure

Indirect band gap
2.2755
eV
Direct band gap
2.2816
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2267
μB

Additional Information

Prototype ID

ABC2_10676_spg33

Decomposition

KRbO2

Computed at

2025-03-12 07:31:45

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: agm078102903).

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 agm078102903
data_agm078102903
_cell_length_a     5.37301
_cell_length_b     7.31238
_cell_length_c     8.29184
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       325.78271
_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
  K1 K 0.25000 0.11159 0.60456 1.00000
  K2 K 0.75000 0.88841 0.39544 1.00000
  K3 K 0.75000 0.38841 0.10456 1.00000
  K4 K 0.25000 0.61159 0.89544 1.00000
  Rb1 Rb 0.25000 0.05542 0.15163 1.00000
  Rb2 Rb 0.75000 0.94458 0.84837 1.00000
  Rb3 Rb 0.75000 0.44458 0.65163 1.00000
  Rb4 Rb 0.25000 0.55542 0.34837 1.00000
  O1 O 0.60710 0.23938 0.38481 1.00000
  O2 O 0.39290 0.76062 0.61519 1.00000
  O3 O 0.39290 0.26062 0.88481 1.00000
  O4 O 0.60710 0.73938 0.11519 1.00000
  O5 O 0.89290 0.73938 0.11519 1.00000
  O6 O 0.10710 0.26062 0.88481 1.00000
  O7 O 0.10710 0.76062 0.61519 1.00000
  O8 O 0.89290 0.23938 0.38481 1.00000
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