K2TiCrO5
Alexandria ALEXAlex-ID: agm005149803 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_219_spg36
K2Ti2O5 K2TiO3 K2CrO4 Cr2O3
2023-01-17 13:24:45.124965
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005149803).
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 agm005149803
data_agm005149803
_cell_length_a 3.16111
_cell_length_b 7.65018
_cell_length_c 11.88406
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 101.92338
_cell_volume 281.19186
_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 0.85758 0.71517 0.80392 1.00000
K2 K 0.10096 0.20193 0.66683 1.00000
K3 K 0.14242 0.28483 0.30392 1.00000
K4 K 0.89904 0.79807 0.16683 1.00000
Ti1 Ti 0.56255 0.12510 0.94273 1.00000
Ti2 Ti 0.43745 0.87490 0.44273 1.00000
Cr1 Cr 0.77658 0.55316 0.52908 1.00000
Cr2 Cr 0.22342 0.44684 0.02908 1.00000
O1 O 0.33505 0.67009 0.99699 1.00000
O2 O 0.68578 0.37156 0.91838 1.00000
O3 O 0.50955 0.01909 0.81351 1.00000
O4 O 0.28378 0.56756 0.62698 1.00000
O5 O 0.95363 0.90726 0.52555 1.00000
O6 O 0.66495 0.32991 0.49699 1.00000
O7 O 0.31422 0.62844 0.41838 1.00000
O8 O 0.49045 0.98091 0.31351 1.00000
O9 O 0.71622 0.43244 0.12698 1.00000
O10 O 0.04637 0.09274 0.02555 1.00000
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