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K4Rb

Alexandria ALEX

Alex-ID: agm070530372 · Space group: Cmcm (#63)

Basic Information

Formula
K4Rb
Alex-ID
agm070530372
Elements
2
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
752.67
ų
Cell a
7.4928
Å
Cell b
7.5893
Å
Cell c
13.7562
Å
α angle
90.00
°
β angle
105.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Rb
K
8.00 · 80.0%
Rb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
0.0076
eV/atom
Corrected total energy
-10.6769
eV
Raw total energy
-10.6769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
7.7334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_79_spg63

Decomposition

Rb K

Computed at

2025-02-27 01:42:30

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: agm070530372).

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 agm070530372
data_agm070530372
_cell_length_a     7.49285
_cell_length_b     7.58931
_cell_length_c     13.75625
_cell_angle_alpha  90.00000
_cell_angle_beta   105.80905
_cell_angle_gamma  90.00000
_cell_volume       752.66773
_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 0.05319 0.75000 0.10700 1.00000
  K2 K 0.94681 0.25000 0.89300 1.00000
  K3 K 0.65475 0.75000 0.30968 1.00000
  K4 K 0.34525 0.25000 0.69032 1.00000
  K5 K 0.84640 0.75000 0.69229 1.00000
  K6 K 0.15360 0.25000 0.30771 1.00000
  K7 K 0.24883 0.75000 0.49756 1.00000
  K8 K 0.75117 0.25000 0.50244 1.00000
  Rb1 Rb 0.44688 0.75000 0.89413 1.00000
  Rb2 Rb 0.55312 0.25000 0.10587 1.00000
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