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K3Rb4O2

Alexandria ALEX

Alex-ID: agm005673466 · Space group: C2/c (#15)

Basic Information

Formula
K3Rb4O2
Alex-ID
agm005673466
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
961.10
ų
Cell a
7.4249
Å
Cell b
12.6393
Å
Cell c
12.6393
Å
α angle
60.71
°
β angle
71.39
°
γ angle
71.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Rb4O2
K
6.00 · 33.3%
Rb
8.00 · 44.4%
O
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-0.7943
eV/atom
Corrected total energy
-48.4837
eV
Raw total energy
-45.6745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
6.8452
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

A2B3C4_585_spg15

Decomposition

K2RbO Rb9O2 Rb

Computed at

2023-06-27 21:10:47.521614

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: agm005673466).

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 agm005673466
data_agm005673466
_cell_length_a     7.42489
_cell_length_b     12.63931
_cell_length_c     12.63931
_cell_angle_alpha  60.70829
_cell_angle_beta   71.38530
_cell_angle_gamma  71.38529
_cell_volume       961.10409
_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 0.88900 0.10934 0.20576 1.00000
  K2 K 0.61100 0.79424 0.89066 1.00000
  K3 K 0.11100 0.89066 0.79424 1.00000
  K4 K 0.38900 0.20576 0.10934 1.00000
  K5 K 0.25000 0.67166 0.32834 1.00000
  K6 K 0.75000 0.32834 0.67166 1.00000
  Rb1 Rb 0.49209 0.90563 0.43317 1.00000
  Rb2 Rb 0.00791 0.56683 0.09437 1.00000
  Rb3 Rb 0.50791 0.09437 0.56683 1.00000
  Rb4 Rb 0.99209 0.43317 0.90563 1.00000
  Rb5 Rb 0.11743 0.23802 0.36611 1.00000
  Rb6 Rb 0.38257 0.63389 0.76198 1.00000
  Rb7 Rb 0.88257 0.76198 0.63389 1.00000
  Rb8 Rb 0.61743 0.36611 0.23802 1.00000
  O1 O 0.51400 0.14839 0.31155 1.00000
  O2 O 0.98600 0.68845 0.85161 1.00000
  O3 O 0.48600 0.85161 0.68845 1.00000
  O4 O 0.01400 0.31155 0.14839 1.00000
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