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KRb2YBi2

Alexandria ALEX

Alex-ID: agm048448120 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
KRb2YBi2
Alex-ID
agm048448120
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
566.84
ų
Cell a
10.3723
Å
Cell b
10.3723
Å
Cell c
8.4132
Å
α angle
66.08
°
β angle
113.92
°
γ angle
135.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2YBi2
K
2.00 · 16.7%
Rb
4.00 · 33.3%
Y
2.00 · 16.7%
Bi
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5465
eV/atom
Corrected total energy
-41.0832
eV
Raw total energy
-41.0832
eV

Electronic Structure

Indirect band gap
0.5273
eV
Direct band gap
0.5273
eV
DOS at Fermi level
0.0076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_31_spg72

Decomposition

KRb2YBi2

Computed at

2025-01-15 00:55:57

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: agm048448120).

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 agm048448120
data_agm048448120
_cell_length_a     10.37232
_cell_length_b     10.37232
_cell_length_c     8.41317
_cell_angle_alpha  66.07582
_cell_angle_beta   113.92418
_cell_angle_gamma  135.85507
_cell_volume       566.83860
_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 0.24995 0.24995 0.50000 1.00000
  K2 K 0.75005 0.75005 0.50000 1.00000
  Rb1 Rb 0.81789 0.18211 0.58418 1.00000
  Rb2 Rb 0.18211 0.81789 0.41582 1.00000
  Rb3 Rb 0.68216 0.31784 0.94841 1.00000
  Rb4 Rb 0.31784 0.68216 0.05159 1.00000
  Y1 Y 0.25005 0.25005 0.00000 1.00000
  Y2 Y 0.74995 0.74995 0.00000 1.00000
  Bi1 Bi 0.89828 0.10172 0.10116 1.00000
  Bi2 Bi 0.39826 0.60174 0.69533 1.00000
  Bi3 Bi 0.60174 0.39826 0.30467 1.00000
  Bi4 Bi 0.10172 0.89828 0.89884 1.00000
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