KRuO4
Alexandria ALEXAlex-ID: agm005753766 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_111_spg14
KRuO4
2023-07-30 23:01:32.877829
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753766).
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 agm005753766
data_agm005753766
_cell_length_a 7.58536
_cell_length_b 7.70697
_cell_length_c 8.03794
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.64100
_cell_volume 458.50841
_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 0.39801 0.22836 0.84892 1.00000
K2 K 0.10199 0.27164 0.34892 1.00000
K3 K 0.89801 0.72836 0.65108 1.00000
K4 K 0.60199 0.77164 0.15108 1.00000
Ru1 Ru 0.88252 0.19634 0.83788 1.00000
Ru2 Ru 0.61748 0.30366 0.33788 1.00000
Ru3 Ru 0.38252 0.69634 0.66212 1.00000
Ru4 Ru 0.11748 0.80366 0.16212 1.00000
O1 O 0.69865 0.02704 0.89657 1.00000
O2 O 0.98704 0.12255 0.66478 1.00000
O3 O 0.70301 0.11681 0.28891 1.00000
O4 O 0.45831 0.25475 0.49879 1.00000
O5 O 0.79699 0.38319 0.78891 1.00000
O6 O 0.04169 0.24525 0.99879 1.00000
O7 O 0.51296 0.37745 0.16478 1.00000
O8 O 0.80135 0.47296 0.39657 1.00000
O9 O 0.19865 0.52704 0.60343 1.00000
O10 O 0.48704 0.62255 0.83522 1.00000
O11 O 0.95831 0.75475 0.00121 1.00000
O12 O 0.20301 0.61681 0.21109 1.00000
O13 O 0.54169 0.74525 0.50121 1.00000
O14 O 0.29699 0.88319 0.71109 1.00000
O15 O 0.01296 0.87745 0.33522 1.00000
O16 O 0.30135 0.97296 0.10343 1.00000
