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KBeBiO3

Alexandria ALEX

Alex-ID: agm005032010 · Space group: P2_1/m (#11)

Basic Information

Formula
KBeBiO3
Alex-ID
agm005032010
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
190.35
ų
Cell a
3.3256
Å
Cell b
7.9204
Å
Cell c
7.3382
Å
α angle
100.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBeBiO3
K
2.00 · 16.7%
Be
2.00 · 16.7%
Bi
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1231
eV/atom
Formation energy
-2.0690
eV/atom
Corrected total energy
-71.9958
eV
Raw total energy
-67.7821
eV

Electronic Structure

Indirect band gap
2.4659
eV
Direct band gap
2.7519
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_393_spg11

Decomposition

KBiO2 BeO

Computed at

2022-07-05 12:06:04.228762

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: agm005032010).

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 agm005032010
data_agm005032010
_cell_length_a     3.32561
_cell_length_b     7.92040
_cell_length_c     7.33821
_cell_angle_alpha  99.99974
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       190.35315
_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 0.25000 0.15678 0.18803 1.00000
  K2 K 0.75000 0.84322 0.81197 1.00000
  Be1 Be 0.25000 0.08112 0.58291 1.00000
  Be2 Be 0.75000 0.91888 0.41709 1.00000
  Bi1 Bi 0.25000 0.62511 0.19547 1.00000
  Bi2 Bi 0.75000 0.37489 0.80453 1.00000
  O1 O 0.75000 0.82980 0.19976 1.00000
  O2 O 0.25000 0.17020 0.80024 1.00000
  O3 O 0.25000 0.87843 0.50784 1.00000
  O4 O 0.75000 0.12157 0.49216 1.00000
  O5 O 0.75000 0.40093 0.10198 1.00000
  O6 O 0.25000 0.59907 0.89802 1.00000
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