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KRb5

Alexandria ALEX

Alex-ID: agm008179014 · Space group: P4/mmm (#123)

Basic Information

Formula
KRb5
Alex-ID
agm008179014
Elements
2
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
525.77
ų
Cell a
4.9673
Å
Cell b
4.9656
Å
Cell c
21.3159
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb5
K
1.00 · 16.7%
Rb
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
0.0051
eV/atom
Corrected total energy
-5.9095
eV
Raw total energy
-5.9095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
4.6197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_99_spg65

Decomposition

Rb K

Computed at

2024-12-19 05:26:02

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: agm008179014).

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 agm008179014
data_agm008179014
_cell_length_a     4.96730
_cell_length_b     4.96558
_cell_length_c     21.31593
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       525.76841
_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 0.50000 0.50000 0.00000 1.00000
  Rb1 Rb 0.00000 0.00000 0.84319 1.00000
  Rb2 Rb 0.00000 0.00000 0.15681 1.00000
  Rb3 Rb 0.50000 0.50000 0.67140 1.00000
  Rb4 Rb 0.50000 0.50000 0.32860 1.00000
  Rb5 Rb 0.00000 0.00000 0.50000 1.00000
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