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KRb5

Alexandria ALEX

Alex-ID: agm033890953 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
KRb5
Alex-ID
agm033890953
Elements
2
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
2,111.72
ų
Cell a
20.8200
Å
Cell b
4.8740
Å
Cell c
20.8100
Å
α angle
90.00
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb5
K
4.00 · 16.7%
Rb
20.00 · 83.3%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
0.0090
eV/atom
Corrected total energy
-23.5439
eV
Raw total energy
-23.5439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
19.2518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1729_spg65

Decomposition

Rb K

Computed at

2025-03-08 04:10:34

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: agm033890953).

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 agm033890953
data_agm033890953
_cell_length_a     20.81999
_cell_length_b     4.87397
_cell_length_c     20.81002
_cell_angle_alpha  90.00000
_cell_angle_beta   89.98889
_cell_angle_gamma  90.00000
_cell_volume       2111.71665
_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 0.78378 0.50000 0.94610 1.00000
  K2 K 0.21622 0.50000 0.05390 1.00000
  K3 K 0.94614 0.50000 0.78367 1.00000
  K4 K 0.05386 0.50000 0.21633 1.00000
  Rb1 Rb 0.36578 0.50000 0.88059 1.00000
  Rb2 Rb 0.63422 0.50000 0.11941 1.00000
  Rb3 Rb 0.88062 0.50000 0.36578 1.00000
  Rb4 Rb 0.11938 0.50000 0.63422 1.00000
  Rb5 Rb 0.53505 0.50000 0.70685 1.00000
  Rb6 Rb 0.46495 0.50000 0.29315 1.00000
  Rb7 Rb 0.70693 0.50000 0.53497 1.00000
  Rb8 Rb 0.29307 0.50000 0.46503 1.00000
  Rb9 Rb 0.00000 0.50000 0.00000 1.00000
  Rb10 Rb 0.57946 0.00000 0.91339 1.00000
  Rb11 Rb 0.42054 0.00000 0.08661 1.00000
  Rb12 Rb 0.91343 0.00000 0.57937 1.00000
  Rb13 Rb 0.08657 0.00000 0.42063 1.00000
  Rb14 Rb 0.15125 0.00000 0.84871 1.00000
  Rb15 Rb 0.84875 0.00000 0.15129 1.00000
  Rb16 Rb 0.32596 0.00000 0.67403 1.00000
  Rb17 Rb 0.67404 0.00000 0.32597 1.00000
  Rb18 Rb 0.50000 0.00000 0.50000 1.00000
  Rb19 Rb 0.74513 0.00000 0.74501 1.00000
  Rb20 Rb 0.25487 0.00000 0.25499 1.00000
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