KRb2
Alexandria ALEXAlex-ID: agm071531983 · Space group: P4_332 (#212)
Basic Information
Formula
KRb2
Alex-ID
agm071531983
Elements
2
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
4,138.82
ų
Cell a
16.0556
Å
Cell b
16.0556
Å
Cell c
16.0556
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KRb2
K
16.00 · 33.3%
Rb
32.00 · 66.7%
Energy & Stability
Energy above hull
0.0240
eV/atom
Formation energy
0.0240
eV/atom
Corrected total energy
-47.4449
eV
Raw total energy
-47.4449
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
46.6518
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2_8467_spg212
Decomposition
Rb K
Computed at
2024-09-12 22:27:57.601487
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: agm071531983).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071531983
data_agm071531983
_cell_length_a 16.05556
_cell_length_b 16.05556
_cell_length_c 16.05556
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 4138.82046
_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 0.12500 0.12500 0.12500 1.00000
K2 K 0.37500 0.87500 0.62500 1.00000
K3 K 0.87500 0.62500 0.37500 1.00000
K4 K 0.62500 0.37500 0.87500 1.00000
K5 K 0.12500 0.75846 0.49154 1.00000
K6 K 0.37500 0.24154 0.99154 1.00000
K7 K 0.87500 0.25846 0.00846 1.00000
K8 K 0.62500 0.74154 0.50846 1.00000
K9 K 0.49154 0.12500 0.75846 1.00000
K10 K 0.99154 0.37500 0.24154 1.00000
K11 K 0.00846 0.87500 0.25846 1.00000
K12 K 0.50846 0.62500 0.74154 1.00000
K13 K 0.75846 0.49154 0.12500 1.00000
K14 K 0.24154 0.99154 0.37500 1.00000
K15 K 0.25846 0.00846 0.87500 1.00000
K16 K 0.74154 0.50846 0.62500 1.00000
Rb1 Rb 0.94530 0.94530 0.94530 1.00000
Rb2 Rb 0.55470 0.05470 0.44530 1.00000
Rb3 Rb 0.05470 0.44530 0.55470 1.00000
Rb4 Rb 0.44530 0.55470 0.05470 1.00000
Rb5 Rb 0.19530 0.69530 0.80470 1.00000
Rb6 Rb 0.30470 0.30470 0.30470 1.00000
Rb7 Rb 0.69530 0.80470 0.19530 1.00000
Rb8 Rb 0.80470 0.19530 0.69530 1.00000
Rb9 Rb 0.22280 0.81718 0.08682 1.00000
Rb10 Rb 0.27720 0.18282 0.58683 1.00000
Rb11 Rb 0.77720 0.31718 0.41318 1.00000
Rb12 Rb 0.72280 0.68282 0.91317 1.00000
Rb13 Rb 0.08682 0.22280 0.81718 1.00000
Rb14 Rb 0.58683 0.27720 0.18282 1.00000
Rb15 Rb 0.41318 0.77720 0.31718 1.00000
Rb16 Rb 0.91317 0.72280 0.68282 1.00000
Rb17 Rb 0.81718 0.08682 0.22280 1.00000
Rb18 Rb 0.18282 0.58683 0.27720 1.00000
Rb19 Rb 0.31718 0.41318 0.77720 1.00000
Rb20 Rb 0.68282 0.91317 0.72280 1.00000
Rb21 Rb 0.06718 0.97280 0.66317 1.00000
Rb22 Rb 0.43282 0.02720 0.16317 1.00000
Rb23 Rb 0.56718 0.52720 0.33682 1.00000
Rb24 Rb 0.93282 0.47280 0.83683 1.00000
Rb25 Rb 0.47280 0.83683 0.93282 1.00000
Rb26 Rb 0.52720 0.33682 0.56718 1.00000
Rb27 Rb 0.02720 0.16317 0.43282 1.00000
Rb28 Rb 0.97280 0.66317 0.06718 1.00000
Rb29 Rb 0.33682 0.56718 0.52720 1.00000
Rb30 Rb 0.83683 0.93282 0.47280 1.00000
Rb31 Rb 0.66317 0.06718 0.97280 1.00000
Rb32 Rb 0.16317 0.43282 0.02720 1.00000
