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KGeBiO5

Alexandria ALEX

Alex-ID: agm026894728 · Space group: Pna2_1 (#33)

Alexandria Database API

Basic Information

Formula
KGeBiO5
Alex-ID
agm026894728
Elements
4
Sites
64
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
1,090.22
ų
Cell a
6.8932
Å
Cell b
11.3798
Å
Cell c
13.8981
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGeBiO5
K
8.00 · 12.5%
Ge
8.00 · 12.5%
Bi
8.00 · 12.5%
O
40.00 · 62.5%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-1.8163
eV/atom
Corrected total energy
-391.3781
eV
Raw total energy
-363.2865
eV

Electronic Structure

Indirect band gap
0.9041
eV
Direct band gap
0.9041
eV
DOS at Fermi level
-0.4605
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_0_spg33

Decomposition

KBiO3 KO4 Ge3(BiO3)4 K4Ge9O20

Computed at

2024-11-02 17:27:52.561103

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: agm026894728).

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 agm026894728
data_agm026894728
_cell_length_a     6.89323
_cell_length_b     11.37975
_cell_length_c     13.89814
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1090.21587
_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 0.29043 0.93573 0.60876 1.00000
  K2 K 0.70957 0.43573 0.39124 1.00000
  K3 K 0.79043 0.43573 0.89124 1.00000
  K4 K 0.20957 0.93573 0.10876 1.00000
  K5 K 0.22893 0.69539 0.87860 1.00000
  K6 K 0.77107 0.19539 0.12140 1.00000
  K7 K 0.72893 0.19539 0.62140 1.00000
  K8 K 0.27107 0.69539 0.37860 1.00000
  Ge1 Ge 0.49248 0.49745 0.67900 1.00000
  Ge2 Ge 0.50752 0.99745 0.32100 1.00000
  Ge3 Ge 0.99248 0.99745 0.82100 1.00000
  Ge4 Ge 0.00752 0.49745 0.17900 1.00000
  Ge5 Ge 0.67947 0.74548 0.99677 1.00000
  Ge6 Ge 0.32053 0.24548 0.00323 1.00000
  Ge7 Ge 0.17947 0.24548 0.50323 1.00000
  Ge8 Ge 0.82053 0.74548 0.49677 1.00000
  Bi1 Bi 0.49633 0.99639 0.88391 1.00000
  Bi2 Bi 0.50367 0.49639 0.11609 1.00000
  Bi3 Bi 0.99633 0.49639 0.61609 1.00000
  Bi4 Bi 0.00367 0.99639 0.38391 1.00000
  Bi5 Bi 0.74445 0.75048 0.74475 1.00000
  Bi6 Bi 0.25555 0.25048 0.25525 1.00000
  Bi7 Bi 0.24445 0.25048 0.75525 1.00000
  Bi8 Bi 0.75555 0.75048 0.24475 1.00000
  O1 O 0.52770 0.62505 0.22643 1.00000
  O2 O 0.47230 0.12505 0.77357 1.00000
  O3 O 0.02770 0.12505 0.27357 1.00000
  O4 O 0.97230 0.62505 0.72643 1.00000
  O5 O 0.19972 0.52523 0.09793 1.00000
  O6 O 0.80028 0.02523 0.90207 1.00000
  O7 O 0.69972 0.02523 0.40207 1.00000
  O8 O 0.30028 0.52523 0.59793 1.00000
  O9 O 0.33806 0.26423 0.40424 1.00000
  O10 O 0.66194 0.76423 0.59576 1.00000
  O11 O 0.83806 0.76423 0.09576 1.00000
  O12 O 0.16194 0.26423 0.90424 1.00000
  O13 O 0.96418 0.61321 0.26307 1.00000
  O14 O 0.03582 0.11321 0.73693 1.00000
  O15 O 0.46418 0.11321 0.23693 1.00000
  O16 O 0.53582 0.61321 0.76307 1.00000
  O17 O 0.45949 0.38400 0.76681 1.00000
  O18 O 0.54051 0.88400 0.23319 1.00000
  O19 O 0.95949 0.88400 0.73319 1.00000
  O20 O 0.04051 0.38400 0.26681 1.00000
  O21 O 0.00989 0.36786 0.72845 1.00000
  O22 O 0.99011 0.86786 0.27155 1.00000
  O23 O 0.50989 0.86786 0.77155 1.00000
  O24 O 0.49011 0.36786 0.22845 1.00000
  O25 O 0.03781 0.11357 0.50202 1.00000
  O26 O 0.96219 0.61357 0.49798 1.00000
  O27 O 0.53781 0.61357 0.99798 1.00000
  O28 O 0.46219 0.11357 0.00202 1.00000
  O29 O 0.83263 0.73517 0.89468 1.00000
  O30 O 0.16737 0.23517 0.10532 1.00000
  O31 O 0.33263 0.23517 0.60532 1.00000
  O32 O 0.66737 0.73517 0.39468 1.00000
  O33 O 0.49834 0.85636 0.98800 1.00000
  O34 O 0.50166 0.35636 0.01200 1.00000
  O35 O 0.99834 0.35636 0.51200 1.00000
  O36 O 0.00166 0.85636 0.48800 1.00000
  O37 O 0.68872 0.46069 0.60257 1.00000
  O38 O 0.31128 0.96069 0.39743 1.00000
  O39 O 0.18872 0.96069 0.89743 1.00000
  O40 O 0.81128 0.46069 0.10257 1.00000
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