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K2RbBaO6

Alexandria ALEX

Alex-ID: agm013315352 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
K2RbBaO6
Alex-ID
agm013315352
Elements
4
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
198.32
ų
Cell a
4.2998
Å
Cell b
4.3052
Å
Cell c
11.3175
Å
α angle
94.91
°
β angle
102.12
°
γ angle
102.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2RbBaO6
K
2.00 · 20.0%
Rb
1.00 · 10.0%
Ba
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-1.6242
eV/atom
Corrected total energy
-51.0863
eV
Raw total energy
-46.8726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
9.4602
Total magnetisation
1.0202
μB

Additional Information

Prototype ID

ABC2D6_2605_spg12

Decomposition

Rb2BaO6 K2RbO4 KBaO4 BaO

Computed at

2025-02-01 14:25:10

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: agm013315352).

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 agm013315352
data_agm013315352
_cell_length_a     4.29977
_cell_length_b     4.30518
_cell_length_c     11.31751
_cell_angle_alpha  94.91164
_cell_angle_beta   102.12282
_cell_angle_gamma  102.22259
_cell_volume       198.32303
_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 0.31249 0.86262 0.22867 1.00000
  K2 K 0.02984 0.67091 0.74681 1.00000
  Rb1 Rb 0.29445 0.38672 0.48770 1.00000
  Ba1 Ba 0.67066 0.26352 0.98767 1.00000
  O1 O 0.28342 0.65322 0.98919 1.00000
  O2 O 0.72893 0.46123 0.32817 1.00000
  O3 O 0.47517 0.20639 0.73432 1.00000
  O4 O 0.05851 0.87466 0.98637 1.00000
  O5 O 0.52565 0.97670 0.64517 1.00000
  O6 O 0.86972 0.31230 0.24123 1.00000
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