La3Ni4(P2O)2
Alexandria ALEXAlex-ID: agm005516518 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4D4_3_spg139
La3PO7 LaNi5P3 La(NiP)2 La2O3
2023-06-06 23:38:15
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005516518).
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
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# CIF generated by HEAS from Alexandria entry agm005516518
data_agm005516518
_cell_length_a 13.33626
_cell_length_b 13.33626
_cell_length_c 13.33626
_cell_angle_alpha 162.71669
_cell_angle_beta 162.71669
_cell_angle_gamma 24.53679
_cell_volume 209.30635
_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
Ni1 Ni 0.59214 0.09214 0.50000 1.00000
Ni2 Ni 0.40786 0.90786 0.50000 1.00000
Ni3 Ni 0.09214 0.59214 0.50000 1.00000
Ni4 Ni 0.90786 0.40786 0.50000 1.00000
La1 La 0.29803 0.29803 0.00000 1.00000
La2 La 0.70197 0.70197 0.00000 1.00000
La3 La 0.00000 0.00000 0.00000 1.00000
O1 O 0.75000 0.25000 0.50000 1.00000
O2 O 0.25000 0.75000 0.50000 1.00000
P1 P 0.13074 0.13074 0.00000 1.00000
P2 P 0.86926 0.86926 0.00000 1.00000
P3 P 0.45001 0.45001 0.00000 1.00000
P4 P 0.54999 0.54999 0.00000 1.00000
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