K2GeO3

Alexandria ALEX

Alex-ID: agm033656240 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K2GeO3

Alex-ID

agm033656240

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

475.89

Å³

Cell a

6.3826

Cell b

7.0211

Cell c

10.8395

α angle

80.64

β angle

96.54

γ angle

92.97

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2GeO3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0215

eV/atom

Formation energy

-2.0969

eV/atom

Corrected total energy

-137.1103

Raw total energy

-128.6828

Electronic Structure

Indirect band gap

3.0632

Direct band gap

3.1209

DOS at Fermi level

0.0000

Total magnetisation

0.2815

μB

Additional Information

Prototype ID

AB2C3_608_spg14

Decomposition

K2GeO3

Computed at

2024-11-13 04:16:25.383724

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: agm033656240).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm033656240
data_agm033656240
_cell_length_a     6.38263
_cell_length_b     7.02111
_cell_length_c     10.83951
_cell_angle_alpha  80.64218
_cell_angle_beta   96.54119
_cell_angle_gamma  92.96508
_cell_volume       475.89493
_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 0.79783 0.15513 0.19543 1.00000
  K2 K 0.78302 0.57228 0.35499 1.00000
  K3 K 0.21698 0.42772 0.64501 1.00000
  K4 K 0.20217 0.84487 0.80457 1.00000
  K5 K 0.75654 0.10478 0.54948 1.00000
  K6 K 0.27585 0.18400 0.02764 1.00000
  K7 K 0.72415 0.81600 0.97236 1.00000
  K8 K 0.24346 0.89522 0.45052 1.00000
  Ge1 Ge 0.27489 0.35627 0.32891 1.00000
  Ge2 Ge 0.72511 0.64373 0.67109 1.00000
  Ge3 Ge 0.79627 0.30684 0.83061 1.00000
  Ge4 Ge 0.20373 0.69316 0.16939 1.00000
  O1 O 0.91016 0.73034 0.56754 1.00000
  O2 O 0.50853 0.78284 0.67086 1.00000
  O3 O 0.08984 0.26966 0.43246 1.00000
  O4 O 0.49147 0.21716 0.32914 1.00000
  O5 O 0.87307 0.56803 0.82989 1.00000
  O6 O 0.64340 0.38412 0.67273 1.00000
  O7 O 0.35166 0.79198 0.04999 1.00000
  O8 O 0.99402 0.82968 0.19101 1.00000
  O9 O 0.64834 0.20802 0.95001 1.00000
  O10 O 0.00598 0.17032 0.80899 1.00000
  O11 O 0.12693 0.43197 0.17011 1.00000
  O12 O 0.35660 0.61588 0.32727 1.00000

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