LiNi(PO3)4
Alexandria ALEXAlex-ID: agm005280118 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D12_2_spg15
LiPO3 NiP4O11 LiO8 LiNi(PO3)3
2024-10-15 23:45:36
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005280118).
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 agm005280118
data_agm005280118
_cell_length_a 7.33364
_cell_length_b 7.33364
_cell_length_c 9.90520
_cell_angle_alpha 67.64300
_cell_angle_beta 67.64300
_cell_angle_gamma 70.32170
_cell_volume 444.01140
_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 0.05404 0.94596 0.75000 1.00000
Li2 Li 0.94596 0.05404 0.25000 1.00000
Ni1 Ni 0.00000 0.50000 0.00000 1.00000
Ni2 Ni 0.50000 0.00000 0.50000 1.00000
P1 P 0.68034 0.70464 0.80675 1.00000
P2 P 0.73524 0.27426 0.52744 1.00000
P3 P 0.70464 0.68034 0.30675 1.00000
P4 P 0.72574 0.26476 0.97256 1.00000
P5 P 0.31966 0.29536 0.19325 1.00000
P6 P 0.27426 0.73524 0.02744 1.00000
P7 P 0.26476 0.72574 0.47256 1.00000
P8 P 0.29536 0.31966 0.69325 1.00000
O1 O 0.88855 0.14378 0.61055 1.00000
O2 O 0.52502 0.34114 0.64884 1.00000
O3 O 0.13032 0.29613 0.16651 1.00000
O4 O 0.34114 0.52502 0.14884 1.00000
O5 O 0.19008 0.34217 0.84899 1.00000
O6 O 0.11145 0.85622 0.38945 1.00000
O7 O 0.34217 0.19008 0.34899 1.00000
O8 O 0.65783 0.80992 0.65101 1.00000
O9 O 0.47498 0.65886 0.35116 1.00000
O10 O 0.20418 0.51153 0.56798 1.00000
O11 O 0.86968 0.70387 0.83349 1.00000
O12 O 0.80992 0.65783 0.15101 1.00000
O13 O 0.18900 0.70030 0.92414 1.00000
O14 O 0.51153 0.20418 0.06798 1.00000
O15 O 0.14378 0.88855 0.11055 1.00000
O16 O 0.29970 0.81100 0.57586 1.00000
O17 O 0.81100 0.29970 0.07586 1.00000
O18 O 0.29613 0.13032 0.66651 1.00000
O19 O 0.70387 0.86968 0.33349 1.00000
O20 O 0.70030 0.18900 0.42414 1.00000
O21 O 0.65886 0.47498 0.85116 1.00000
O22 O 0.79582 0.48847 0.43202 1.00000
O23 O 0.85622 0.11145 0.88945 1.00000
O24 O 0.48847 0.79582 0.93202 1.00000
