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KRb2BiH

Alexandria ALEX

Alex-ID: agm007197290 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
KRb2BiH
Alex-ID
agm007197290
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
413.73
ų
Cell a
4.1119
Å
Cell b
10.2368
Å
Cell c
9.9109
Å
α angle
82.64
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2BiH
K
2.00 · 20.0%
Rb
4.00 · 40.0%
Bi
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0857
eV/atom
Formation energy
-0.2263
eV/atom
Corrected total energy
-22.5787
eV
Raw total energy
-22.5787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.8677
Total magnetisation
0.2252
μB

Additional Information

Prototype ID

ABCD2_30_spg11

Decomposition

KRb2Bi RbH KH RbBi

Computed at

2024-03-06 02:37:28.633220

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: agm007197290).

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 agm007197290
data_agm007197290
_cell_length_a     4.11188
_cell_length_b     10.23677
_cell_length_c     9.91087
_cell_angle_alpha  82.63735
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       413.73233
_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 0.75000 0.56570 0.32410 1.00000
  K2 K 0.25000 0.43430 0.67590 1.00000
  Rb1 Rb 0.25000 0.90488 0.34593 1.00000
  Rb2 Rb 0.25000 0.77638 0.95524 1.00000
  Rb3 Rb 0.75000 0.09512 0.65407 1.00000
  Rb4 Rb 0.75000 0.22362 0.04476 1.00000
  Bi1 Bi 0.75000 0.72480 0.64535 1.00000
  Bi2 Bi 0.25000 0.27520 0.35465 1.00000
  H1 H 0.75000 0.80714 0.15896 1.00000
  H2 H 0.25000 0.19286 0.84104 1.00000
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