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KRb

Alexandria ALEX

Alex-ID: agm045650839 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
KRb
Alex-ID
agm045650839
Elements
2
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
1,295.34
ų
Cell a
5.2430
Å
Cell b
15.7112
Å
Cell c
15.7252
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb
K
8.00 · 50.0%
Rb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
0.0090
eV/atom
Corrected total energy
-16.4147
eV
Raw total energy
-16.4147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
13.1838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2763_spg83

Decomposition

Rb K

Computed at

2025-02-24 17:45:40

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: agm045650839).

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 agm045650839
data_agm045650839
_cell_length_a     5.24300
_cell_length_b     15.71116
_cell_length_c     15.72522
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1295.34314
_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 0.00000 0.50000 0.87691 1.00000
  K2 K 0.50000 0.00000 0.12309 1.00000
  K3 K 0.00000 0.50000 0.37666 1.00000
  K4 K 0.50000 0.74348 0.38194 1.00000
  K5 K 0.00000 0.75652 0.61806 1.00000
  K6 K 0.50000 0.00000 0.62334 1.00000
  K7 K 0.00000 0.24348 0.61806 1.00000
  K8 K 0.50000 0.25652 0.38194 1.00000
  Rb1 Rb 0.50000 0.50000 0.12684 1.00000
  Rb2 Rb 0.50000 0.50000 0.62585 1.00000
  Rb3 Rb 0.50000 0.74506 0.86821 1.00000
  Rb4 Rb 0.00000 0.75494 0.13179 1.00000
  Rb5 Rb 0.00000 0.00000 0.37415 1.00000
  Rb6 Rb 0.00000 0.00000 0.87316 1.00000
  Rb7 Rb 0.00000 0.24506 0.13179 1.00000
  Rb8 Rb 0.50000 0.25494 0.86821 1.00000
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