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K4Rb3O4

Alexandria ALEX

Alex-ID: agm005693048 · Space group: Amm2 (#38)

Basic Information

Formula
K4Rb3O4
Alex-ID
agm005693048
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
274.47
ų
Cell a
4.0247
Å
Cell b
6.8168
Å
Cell c
10.4708
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Rb3O4
K
4.00 · 36.4%
Rb
3.00 · 27.3%
O
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0719
eV/atom
Formation energy
-1.1660
eV/atom
Corrected total energy
-39.9703
eV
Raw total energy
-37.1611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
17.6407
Total magnetisation
1.0891
μB

Additional Information

Prototype ID

A3B4C4_127_spg38

Decomposition

KRbO2 Rb2O K2O

Computed at

2023-06-29 22:02:24.943621

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: agm005693048).

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 agm005693048
data_agm005693048
_cell_length_a     4.02466
_cell_length_b     6.81681
_cell_length_c     10.47076
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  107.16952
_cell_volume       274.46676
_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 0.60522 0.21044 0.50000 1.00000
  K2 K 0.63392 0.26784 0.00000 1.00000
  K3 K 0.07150 0.14299 0.75652 1.00000
  K4 K 0.07150 0.14299 0.24348 1.00000
  Rb1 Rb 0.33974 0.67949 0.33743 1.00000
  Rb2 Rb 0.33974 0.67949 0.66257 1.00000
  Rb3 Rb 0.36197 0.72394 0.00000 1.00000
  O1 O 0.70264 0.40528 0.74453 1.00000
  O2 O 0.70264 0.40528 0.25547 1.00000
  O3 O 0.97004 0.94008 0.50000 1.00000
  O4 O 0.99959 0.99917 0.00000 1.00000
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