Li3FeNiRuO6
Alexandria ALEXAlex-ID: agm010954686 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3E6_10_spg5
LiFeNi3O5 Li4FeRuO6 LiFeO2 Ni RuO2
2024-05-10 02:14:41.534000
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010954686).
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 agm010954686
data_agm010954686
_cell_length_a 5.18112
_cell_length_b 5.18112
_cell_length_c 5.17945
_cell_angle_alpha 80.43455
_cell_angle_beta 80.43455
_cell_angle_gamma 120.10926
_cell_volume 113.41657
_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 0.16345 0.83655 0.50000 1.00000
Li2 Li 0.50208 0.49792 0.50000 1.00000
Li3 Li 0.83572 0.16428 0.50000 1.00000
Fe1 Fe 0.33439 0.66561 0.00000 1.00000
Ni1 Ni 0.99969 0.00031 0.00000 1.00000
Ru1 Ru 0.66617 0.33383 0.00000 1.00000
O1 O 0.73747 0.73587 0.76477 1.00000
O2 O 0.07464 0.41770 0.76840 1.00000
O3 O 0.42102 0.08106 0.76936 1.00000
O4 O 0.58230 0.92536 0.23160 1.00000
O5 O 0.91894 0.57898 0.23064 1.00000
O6 O 0.26413 0.26253 0.23523 1.00000
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