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K2GeBiO4

Alexandria ALEX

Alex-ID: agm004763025 · Space group: I-4 (#82)

Basic Information

Formula
K2GeBiO4
Alex-ID
agm004763025
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
149.39
ų
Cell a
5.8010
Å
Cell b
5.8010
Å
Cell c
5.8010
Å
α angle
104.37
°
β angle
112.08
°
γ angle
112.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2GeBiO4
K
2.00 · 25.0%
Ge
1.00 · 12.5%
Bi
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1394
eV/atom
Formation energy
-1.7923
eV/atom
Corrected total energy
-44.8743
eV
Raw total energy
-42.0651
eV

Electronic Structure

Indirect band gap
0.4201
eV
Direct band gap
0.8470
eV
DOS at Fermi level
-0.0403
Total magnetisation
1.0028
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

Bi2O3 K2GeO3 Bi

Computed at

2023-01-28 00:19:14.490978

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: agm004763025).

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 agm004763025
data_agm004763025
_cell_length_a     5.80100
_cell_length_b     5.80100
_cell_length_c     5.80100
_cell_angle_alpha  104.37291
_cell_angle_beta   112.07896
_cell_angle_gamma  112.07896
_cell_volume       149.39354
_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 0.50000 0.75000 0.25000 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.50000 0.25000 0.75000 1.00000
  O1 O 0.68893 0.47668 0.51608 1.00000
  O2 O 0.03940 0.21225 0.52332 1.00000
  O3 O 0.96060 0.48392 0.17285 1.00000
  O4 O 0.31107 0.82715 0.78775 1.00000
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