K3TiGeBO7
Alexandria ALEXAlex-ID: agm010971744 · Space group: Pmmn (#59)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3E7_16_spg31
K2Ge2O5 K2Ti2O5 KBO2
2025-01-17 18:09:57
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010971744).
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
@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…
# CIF generated by HEAS from Alexandria entry agm010971744
data_agm010971744
_cell_length_a 5.82040
_cell_length_b 6.93969
_cell_length_c 9.65226
_cell_angle_alpha 90.00000
_cell_angle_beta 90.01365
_cell_angle_gamma 90.00000
_cell_volume 389.87169
_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 0.25011 0.75000 0.43619 1.00000
K2 K 0.74989 0.25000 0.56381 1.00000
K3 K 0.75010 0.99127 0.22874 1.00000
K4 K 0.75010 0.50873 0.22874 1.00000
K5 K 0.24990 0.49127 0.77126 1.00000
K6 K 0.24990 0.00873 0.77126 1.00000
Ti1 Ti 0.25048 0.25000 0.16457 1.00000
Ti2 Ti 0.74952 0.75000 0.83543 1.00000
Ge1 Ge 0.24958 0.75000 0.07013 1.00000
Ge2 Ge 0.75042 0.25000 0.92987 1.00000
B1 B 0.24955 0.25000 0.42141 1.00000
B2 B 0.75045 0.75000 0.57859 1.00000
O1 O 0.75095 0.75000 0.43969 1.00000
O2 O 0.24905 0.25000 0.56031 1.00000
O3 O 0.44839 0.25000 0.33634 1.00000
O4 O 0.55161 0.75000 0.66366 1.00000
O5 O 0.05127 0.25000 0.33576 1.00000
O6 O 0.94873 0.75000 0.66424 1.00000
O7 O 0.00270 0.75000 0.96103 1.00000
O8 O 0.99730 0.25000 0.03897 1.00000
O9 O 0.50543 0.25000 0.04035 1.00000
O10 O 0.49457 0.75000 0.95965 1.00000
O11 O 0.25044 0.95531 0.17706 1.00000
O12 O 0.25044 0.54469 0.17706 1.00000
O13 O 0.74956 0.45531 0.82294 1.00000
O14 O 0.74956 0.04469 0.82294 1.00000
