LiNi(PO3)4
Alexandria ALEXAlex-ID: agm005236111 · Space group: P2_1 (#4)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D12_29_spg4
LiPO3 NiP4O11 LiO8 LiNi(PO3)3
2024-10-16 01:04:26
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005236111).
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 agm005236111
data_agm005236111
_cell_length_a 8.54261
_cell_length_b 7.48747
_cell_length_c 7.58525
_cell_angle_alpha 88.34345
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 484.96879
_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 0.77327 0.79169 0.01444 1.00000
Li2 Li 0.27327 0.20831 0.98556 1.00000
Ni1 Ni 0.00648 0.76215 0.65035 1.00000
Ni2 Ni 0.50648 0.23785 0.34965 1.00000
P1 P 0.38933 0.86885 0.55879 1.00000
P2 P 0.41542 0.86691 0.16983 1.00000
P3 P 0.62742 0.57115 0.62459 1.00000
P4 P 0.68810 0.39905 0.98069 1.00000
P5 P 0.18810 0.60095 0.01931 1.00000
P6 P 0.12742 0.42885 0.37541 1.00000
P7 P 0.91542 0.13309 0.83017 1.00000
P8 P 0.88933 0.13115 0.44121 1.00000
O1 O 0.88623 0.93321 0.83194 1.00000
O2 O 0.96809 0.95132 0.44843 1.00000
O3 O 0.23403 0.86127 0.65088 1.00000
O4 O 0.37684 0.78561 0.36513 1.00000
O5 O 0.49898 0.72501 0.66103 1.00000
O6 O 0.06204 0.63758 0.88453 1.00000
O7 O 0.27102 0.78744 0.05973 1.00000
O8 O 0.80371 0.53829 0.03365 1.00000
O9 O 0.78446 0.65849 0.62620 1.00000
O10 O 0.56826 0.80326 0.10463 1.00000
O11 O 0.08185 0.53699 0.52866 1.00000
O12 O 0.60175 0.44642 0.79900 1.00000
O13 O 0.10175 0.55358 0.20100 1.00000
O14 O 0.58185 0.46301 0.47134 1.00000
O15 O 0.06826 0.19674 0.89537 1.00000
O16 O 0.28446 0.34151 0.37380 1.00000
O17 O 0.30371 0.46171 0.96635 1.00000
O18 O 0.77102 0.21256 0.94027 1.00000
O19 O 0.56204 0.36242 0.11547 1.00000
O20 O 0.99898 0.27499 0.33897 1.00000
O21 O 0.87684 0.21439 0.63487 1.00000
O22 O 0.73403 0.13873 0.34912 1.00000
O23 O 0.46809 0.04868 0.55157 1.00000
O24 O 0.38623 0.06679 0.16806 1.00000
