K2TiCdO4
Alexandria ALEXAlex-ID: agm004763124 · Space group: Pmn2_1 (#31)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_361_spg59
K2TiO3 CdO
2022-07-18 21:46:23.411409
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004763124).
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 agm004763124
data_agm004763124
_cell_length_a 6.11327
_cell_length_b 6.97953
_cell_length_c 7.00760
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 298.99874
_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 0.49192 0.31870 0.25260 1.00000
K2 K 0.49192 0.31870 0.74740 1.00000
K3 K 0.99192 0.68130 0.75260 1.00000
K4 K 0.99192 0.68130 0.24740 1.00000
Ti1 Ti 0.50068 0.83996 0.50000 1.00000
Ti2 Ti 0.00068 0.16004 0.00000 1.00000
Cd1 Cd 0.99756 0.15113 0.50000 1.00000
Cd2 Cd 0.49756 0.84887 0.00000 1.00000
O1 O 0.29193 0.10670 0.00000 1.00000
O2 O 0.79193 0.89330 0.50000 1.00000
O3 O 0.34533 0.06334 0.50000 1.00000
O4 O 0.84533 0.93666 0.00000 1.00000
O5 O 0.44030 0.69875 0.72004 1.00000
O6 O 0.94030 0.30125 0.22004 1.00000
O7 O 0.94030 0.30125 0.77996 1.00000
O8 O 0.44030 0.69875 0.27996 1.00000
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