Li3SiNiO5
Alexandria ALEXAlex-ID: agm005238288 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D5_94_spg2
LiNi5O6 Li4SiO4 Li2SiO3 LiO8
2024-10-17 17:41:42
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005238288).
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 agm005238288
data_agm005238288
_cell_length_a 6.30654
_cell_length_b 8.36859
_cell_length_c 6.63960
_cell_angle_alpha 72.58143
_cell_angle_beta 87.74534
_cell_angle_gamma 95.58522
_cell_volume 331.89485
_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
Li1 Li 0.62276 0.86661 0.00545 1.00000
Li2 Li 0.12277 0.36662 0.00546 1.00000
Li3 Li 0.37724 0.13338 0.99455 1.00000
Li4 Li 0.87724 0.63338 0.99454 1.00000
Li5 Li 0.43153 0.87814 0.39957 1.00000
Li6 Li 0.93152 0.37813 0.39959 1.00000
Li7 Li 0.56848 0.12187 0.60042 1.00000
Li8 Li 0.06847 0.62187 0.60041 1.00000
Li9 Li 0.17596 0.12555 0.40052 1.00000
Li10 Li 0.67596 0.62555 0.40052 1.00000
Li11 Li 0.82404 0.87445 0.59948 1.00000
Li12 Li 0.32404 0.37444 0.59948 1.00000
Si1 Si 0.53877 0.37633 0.23979 1.00000
Si2 Si 0.03877 0.87633 0.23977 1.00000
Si3 Si 0.46123 0.62367 0.76022 1.00000
Si4 Si 0.96123 0.12367 0.76023 1.00000
Ni1 Ni 0.27927 0.62572 0.20477 1.00000
Ni2 Ni 0.72074 0.37427 0.79526 1.00000
Ni3 Ni 0.77928 0.12577 0.20474 1.00000
Ni4 Ni 0.22072 0.87424 0.79523 1.00000
O1 O 0.76129 0.88616 0.28262 1.00000
O2 O 0.26128 0.38614 0.28264 1.00000
O3 O 0.23872 0.11384 0.71737 1.00000
O4 O 0.73872 0.61385 0.71737 1.00000
O5 O 0.49483 0.15580 0.27882 1.00000
O6 O 0.99482 0.65579 0.27883 1.00000
O7 O 0.50518 0.84420 0.72117 1.00000
O8 O 0.00517 0.34421 0.72118 1.00000
O9 O 0.55969 0.59949 0.11672 1.00000
O10 O 0.05969 0.09949 0.11671 1.00000
O11 O 0.44030 0.40051 0.88329 1.00000
O12 O 0.94031 0.90051 0.88329 1.00000
O13 O 0.62004 0.37519 0.47827 1.00000
O14 O 0.12004 0.87519 0.47826 1.00000
O15 O 0.37996 0.62482 0.52173 1.00000
O16 O 0.87996 0.12482 0.52174 1.00000
O17 O 0.29431 0.86728 0.11311 1.00000
O18 O 0.79432 0.36730 0.11311 1.00000
O19 O 0.70568 0.13271 0.88689 1.00000
O20 O 0.20569 0.63270 0.88689 1.00000
