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KRb

Alexandria ALEX

Alex-ID: agm004465741 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
KRb
Alex-ID
agm004465741
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
2,603.04
ų
Cell a
4.7085
Å
Cell b
30.7389
Å
Cell c
17.9850
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb
K
16.00 · 50.0%
Rb
16.00 · 50.0%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
0.0156
eV/atom
Corrected total energy
-32.6165
eV
Raw total energy
-32.6165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.3030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2210_spg70

Decomposition

Rb K

Computed at

2022-05-31 14:37:01.448592

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: agm004465741).

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 agm004465741
data_agm004465741
_cell_length_a     4.70851
_cell_length_b     30.73893
_cell_length_c     17.98495
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2603.04248
_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 0.00000 0.13499 1.00000
  K2 K 0.00000 0.00000 0.86501 1.00000
  K3 K 0.25000 0.75000 0.11501 1.00000
  K4 K 0.25000 0.75000 0.38499 1.00000
  K5 K 0.00000 0.50000 0.63499 1.00000
  K6 K 0.00000 0.50000 0.36501 1.00000
  K7 K 0.25000 0.25000 0.61501 1.00000
  K8 K 0.25000 0.25000 0.88499 1.00000
  K9 K 0.50000 0.00000 0.63499 1.00000
  K10 K 0.50000 0.00000 0.36501 1.00000
  K11 K 0.75000 0.75000 0.61501 1.00000
  K12 K 0.75000 0.75000 0.88499 1.00000
  K13 K 0.50000 0.50000 0.13499 1.00000
  K14 K 0.50000 0.50000 0.86501 1.00000
  K15 K 0.75000 0.25000 0.11501 1.00000
  K16 K 0.75000 0.25000 0.38499 1.00000
  Rb1 Rb 0.00000 0.61507 0.00000 1.00000
  Rb2 Rb 0.00000 0.38493 0.00000 1.00000
  Rb3 Rb 0.25000 0.13493 0.25000 1.00000
  Rb4 Rb 0.25000 0.36507 0.25000 1.00000
  Rb5 Rb 0.00000 0.11507 0.50000 1.00000
  Rb6 Rb 0.00000 0.88493 0.50000 1.00000
  Rb7 Rb 0.25000 0.63493 0.75000 1.00000
  Rb8 Rb 0.25000 0.86507 0.75000 1.00000
  Rb9 Rb 0.50000 0.61507 0.50000 1.00000
  Rb10 Rb 0.50000 0.38493 0.50000 1.00000
  Rb11 Rb 0.75000 0.13493 0.75000 1.00000
  Rb12 Rb 0.75000 0.36507 0.75000 1.00000
  Rb13 Rb 0.50000 0.11507 0.00000 1.00000
  Rb14 Rb 0.50000 0.88493 0.00000 1.00000
  Rb15 Rb 0.75000 0.63493 0.25000 1.00000
  Rb16 Rb 0.75000 0.86507 0.25000 1.00000
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