LiNiBO3
Alexandria ALEXAlex-ID: agm005272189 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_854_spg14
NiO LiBO2
2023-05-09 19:19:39.051816
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005272189).
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 agm005272189
data_agm005272189
_cell_length_a 7.46609
_cell_length_b 5.69414
_cell_length_c 7.72004
_cell_angle_alpha 48.42801
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 245.53519
_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 0.37164 0.04219 0.37430 1.00000
Li2 Li 0.87164 0.95781 0.12570 1.00000
Li3 Li 0.12836 0.04219 0.87430 1.00000
Li4 Li 0.62836 0.95781 0.62570 1.00000
Ni1 Ni 0.52456 0.34153 0.89676 1.00000
Ni2 Ni 0.47544 0.65847 0.10324 1.00000
Ni3 Ni 0.02456 0.65847 0.60324 1.00000
Ni4 Ni 0.97544 0.34153 0.39676 1.00000
B1 B 0.15556 0.28070 0.09197 1.00000
B2 B 0.65556 0.71930 0.40803 1.00000
B3 B 0.34444 0.28070 0.59197 1.00000
B4 B 0.84444 0.71930 0.90803 1.00000
O1 O 0.54309 0.70915 0.55356 1.00000
O2 O 0.04309 0.29085 0.94644 1.00000
O3 O 0.95691 0.70915 0.05356 1.00000
O4 O 0.45691 0.29085 0.44644 1.00000
O5 O 0.32347 0.42283 0.02672 1.00000
O6 O 0.17653 0.42283 0.52672 1.00000
O7 O 0.82347 0.57717 0.47328 1.00000
O8 O 0.67653 0.57717 0.97328 1.00000
O9 O 0.11048 0.09226 0.32752 1.00000
O10 O 0.61048 0.90774 0.17248 1.00000
O11 O 0.38952 0.09226 0.82752 1.00000
O12 O 0.88952 0.90774 0.67248 1.00000
