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KRbO

Alexandria ALEX

Alex-ID: agm005609977 · Space group: C2/m (#12)

Basic Information

Formula
KRbO
Alex-ID
agm005609977
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.04
ų
Cell a
4.1962
Å
Cell b
7.2717
Å
Cell c
7.8421
Å
α angle
64.66
°
β angle
74.88
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRbO
K
2.00 · 33.3%
Rb
2.00 · 33.3%
O
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-1.1720
eV/atom
Corrected total energy
-21.0880
eV
Raw total energy
-19.6834
eV

Electronic Structure

Indirect band gap
0.1306
eV
Direct band gap
0.1395
eV
DOS at Fermi level
10.6892
Total magnetisation
0.1790
μB

Additional Information

Prototype ID

ABC_77_spg12

Decomposition

Rb2O K2O

Computed at

2023-06-18 04:24:45.237535

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: agm005609977).

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 agm005609977
data_agm005609977
_cell_length_a     4.19616
_cell_length_b     7.27170
_cell_length_c     7.84215
_cell_angle_alpha  64.65597
_cell_angle_beta   74.87503
_cell_angle_gamma  90.01505
_cell_volume       207.04130
_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 0.66880 0.00947 0.66632 1.00000
  K2 K 0.33120 0.99053 0.33368 1.00000
  Rb1 Rb 0.15282 0.48832 0.69915 1.00000
  Rb2 Rb 0.84718 0.51168 0.30085 1.00000
  O1 O 0.74937 0.75268 0.50133 1.00000
  O2 O 0.25063 0.24732 0.49867 1.00000
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