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KRb2

Alexandria ALEX

Alex-ID: agm017346045 · Space group: Cmcm (#63)

Basic Information

Formula
KRb2
Alex-ID
agm017346045
Elements
2
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
1,009.47
ų
Cell a
7.7936
Å
Cell b
12.0254
Å
Cell c
12.0363
Å
α angle
87.22
°
β angle
108.80
°
γ angle
108.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2
K
4.00 · 33.3%
Rb
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
0.0093
eV/atom
Corrected total energy
-12.0377
eV
Raw total energy
-12.0377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
11.4650
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_6806_spg12

Decomposition

Rb K

Computed at

2025-01-15 01:09:12

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: agm017346045).

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 agm017346045
data_agm017346045
_cell_length_a     7.79365
_cell_length_b     12.02543
_cell_length_c     12.03629
_cell_angle_alpha  87.22178
_cell_angle_beta   108.80016
_cell_angle_gamma  108.72250
_cell_volume       1009.47028
_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 0.88344 0.12452 0.62405 1.00000
  K2 K 0.11656 0.87548 0.37595 1.00000
  K3 K 0.61451 0.37443 0.87384 1.00000
  K4 K 0.38549 0.62557 0.12616 1.00000
  Rb1 Rb 0.11763 0.21400 0.03545 1.00000
  Rb2 Rb 0.88237 0.78600 0.96455 1.00000
  Rb3 Rb 0.61690 0.03689 0.21281 1.00000
  Rb4 Rb 0.38310 0.96311 0.78719 1.00000
  Rb5 Rb 0.88287 0.46336 0.28607 1.00000
  Rb6 Rb 0.11713 0.53664 0.71393 1.00000
  Rb7 Rb 0.38307 0.28684 0.46286 1.00000
  Rb8 Rb 0.61693 0.71316 0.53714 1.00000
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