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K3Rb4O

Alexandria ALEX

Alex-ID: agm003555697 · Space group: Pmn2_1 (#31)

Basic Information

Formula
K3Rb4O
Alex-ID
agm003555697
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
1,212.29
ų
Cell a
7.9129
Å
Cell b
12.4798
Å
Cell c
12.2763
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Rb4O
K
6.00 · 37.5%
Rb
8.00 · 50.0%
O
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-0.4102
eV/atom
Corrected total energy
-30.8337
eV
Raw total energy
-29.4291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
9.6040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_596_spg31

Decomposition

K2RbO K4O Rb

Computed at

2022-04-01 12:08:00.358590

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: agm003555697).

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 agm003555697
data_agm003555697
_cell_length_a     7.91286
_cell_length_b     12.47981
_cell_length_c     12.27628
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1212.29341
_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 0.56444 0.60697 0.00000 1.00000
  K2 K 0.06662 0.58633 0.19325 1.00000
  K3 K 0.56662 0.41367 0.30675 1.00000
  K4 K 0.06444 0.39303 0.50000 1.00000
  K5 K 0.56662 0.41367 0.69325 1.00000
  K6 K 0.06662 0.58633 0.80675 1.00000
  Rb1 Rb 0.05558 0.90667 0.00000 1.00000
  Rb2 Rb 0.64499 0.12144 0.00000 1.00000
  Rb3 Rb 0.07536 0.19654 0.17189 1.00000
  Rb4 Rb 0.57536 0.80346 0.32811 1.00000
  Rb5 Rb 0.14499 0.87856 0.50000 1.00000
  Rb6 Rb 0.55558 0.09333 0.50000 1.00000
  Rb7 Rb 0.57536 0.80346 0.67189 1.00000
  Rb8 Rb 0.07536 0.19654 0.82811 1.00000
  O1 O 0.96630 0.10354 0.00000 1.00000
  O2 O 0.46630 0.89646 0.50000 1.00000
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