K2Li2NiO4
Alexandria ALEXAlex-ID: agm003243778 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D4_32_spg14
LiNi5O6 K2O3 K3NiO3 K2Li3NiO4
2021-12-17 13:01:54.952848
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003243778).
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 agm003243778
data_agm003243778
_cell_length_a 9.26875
_cell_length_b 5.50163
_cell_length_c 11.08209
_cell_angle_alpha 67.92439
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 523.68227
_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 0.50025 0.67241 0.63537 1.00000
K2 K 0.27871 0.17802 0.15610 1.00000
K3 K 0.00025 0.32759 0.86463 1.00000
K4 K 0.77871 0.82198 0.34390 1.00000
K5 K 0.22129 0.17802 0.65610 1.00000
K6 K 0.99975 0.67241 0.13537 1.00000
K7 K 0.72129 0.82198 0.84390 1.00000
K8 K 0.49975 0.32759 0.36463 1.00000
Li1 Li 0.25505 0.59636 0.81609 1.00000
Li2 Li 0.98777 0.64633 0.56721 1.00000
Li3 Li 0.48777 0.35367 0.93279 1.00000
Li4 Li 0.75505 0.40364 0.68391 1.00000
Li5 Li 0.24495 0.59636 0.31609 1.00000
Li6 Li 0.51223 0.64633 0.06721 1.00000
Li7 Li 0.01223 0.35367 0.43279 1.00000
Li8 Li 0.74495 0.40364 0.18391 1.00000
Ni1 Ni 0.21347 0.86815 0.45534 1.00000
Ni2 Ni 0.71347 0.13185 0.04466 1.00000
Ni3 Ni 0.28653 0.86815 0.95534 1.00000
Ni4 Ni 0.78653 0.13185 0.54466 1.00000
O1 O 0.18825 0.69823 0.63277 1.00000
O2 O 0.79922 0.77922 0.59907 1.00000
O3 O 0.57264 0.27329 0.11694 1.00000
O4 O 0.87847 0.23679 0.09454 1.00000
O5 O 0.29922 0.22078 0.90093 1.00000
O6 O 0.68825 0.30177 0.86723 1.00000
O7 O 0.37847 0.76321 0.40546 1.00000
O8 O 0.07264 0.72671 0.38306 1.00000
O9 O 0.92736 0.27329 0.61694 1.00000
O10 O 0.62153 0.23679 0.59454 1.00000
O11 O 0.31175 0.69823 0.13277 1.00000
O12 O 0.70078 0.77922 0.09907 1.00000
O13 O 0.12153 0.76321 0.90546 1.00000
O14 O 0.42736 0.72671 0.88306 1.00000
O15 O 0.20078 0.22078 0.40093 1.00000
O16 O 0.81175 0.30177 0.36723 1.00000
